N-(3-Methylbutanoyl)-L-valyl-N-[(3S,4S)-1-{[(2S)-1-{[(2S,3S)-1-carboxy-2-hydroxy-5-methyl-3-hexanyl]amino}-1-oxo-2-propanyl]amino}-3-hydroxy-6-methyl-1-oxo-4-heptanyl]-L-valinamide（CAS番号：26305-03-3）

N-(3-Methylbutanoyl)-L-valyl-N-[(3S,4S)-1-{[(2S)-1-{[(2S,3S)-1-carboxy-2-hydroxy-5-methyl-3-hexanyl]amino}-1-oxo-2-propanyl]amino}-3-hydroxy-6-methyl-1-oxo-4-heptanyl]-L-valinamide

基本情報

編集器で閲覧

CAS番号

26305-03-3

分子式

C34H63N5O9

分子量

685.9 g/mol

化学分類

基礎化学原料有機化学品カルボン酸類

精密化学品界面活性剤アニオン性界面活性剤

重合体およびプラスチック熱可塑性プラスチックポリオレフィン

基本的な物理特性

融点

233 °C (dec.)

沸点

997.6°C at 760 mmHg

水溶性

It is soluble in 10% (v/v) acetic acid in methanol (9:1 methanol:acetic acid) (1 mg/ml), ethanol (1-2 mg/ml with heat up to 60°C), DMSO (5 mg/ml), methanol (1 mg/ml), and acetic acid. Insoluble in benzene, chloroform, water, 1 M NaOH, and ether.

引火点

557.1 ºC

溶解度

10% acetic acid in methanol: 1 mg/mL

屈折率

1.7500 (estimate)

比旋光度

D27 -90.3° (c = 0.288 in methanol)

SMILES

編集器で閲覧

CC(C)CC(C(CC(=O)O)O)NC(=O)C(C)NC(=O)CC(C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)CC(C)C)O

InChI

InChI=1S/C34H63N5O9/c1-17(2)12-23(37-33(47)31(21(9)10)39-34(48)30(20(7)8)38-27(42)14-19(5)6)25(40)15-28(43)35-22(11)32(46)36-24(13-18(3)4)26(41)16-29(44)45/h17-26,30-31,40-41H,12-16H2,1-11H3,(H,35,43)(H,36,46)(H,37,47)(H,38,42)(H,39,48)(H,44,45)/t22-,23-,24-,25-,26-,30-,31-/m0/s1

InChIKey

FAXGPCHRFPCXOO-LXTPJMTPSA-N

LogP

1.4672000000000092

トポロジカル極性表面積

223.25999999999996 Å²

水素結合ドナー/アクセプター

8 / 14

複雑度

1060

安全情報

安全情報を表示

危険性の表示

H315 皮膚刺激
皮膚腐食性/刺激性

H319 強い眼刺激
眼に対する重篤な損傷性/眼刺激性

H335 呼吸器への刺激のおそれ
特定標的臓器毒性（単回ばく露）；気道刺激性

毒性

LD50 in mice, rats, rabbits, dogs (mg/kg): 1090, 875, 820, 450 i.p.; all >2000 orally (Umezawa, 1970)

同義語と引用データ

英語

SCHEMBL19469525
KBio3_000679
Prestwick3_000405
Tox21_111747
39324-30-6
KBio3_000680
NCGC00161670-04
N-Isovaleryl-L-valyl-L-valyl-3-hydroxy-6-methyl-gamma-aminoheptanoyl-L-alanyl-3-hydroxy-6-methyl-gamma-aminoheptanoic acid
DTXCID5026095
L-Alaninamide, N-(3-methyl-1-oxobutyl)-L-valyl-(3S,4S)-4-amino-3-hydroxy-6-methylheptanoyl-N-((1S)-1-((1S)-2-carboxy-1-hydroxyethyl)-3-methylbutyl)-
L-Valinamide, N-(3-methyl-1-oxobutyl)-L-valyl-N-(4-((2-((1-(2-carboxy-1-hydroxyethyl)-3-methylbutyl)amino)-1-methyl-2-oxoethyl)amino)-2-hydroxy-1-(2-methylpropyl)-4-oxobutyl)-, (1S-(1R*,2R*,4(R*(R*(R*)))))-
MLS002222329
NCGC00161670-06
HMS3403B21
AKOS024456453
NCGC00161670-01
UPCMLD-DP141:001
HMS3713A12
Pepstatinum
BRD-K13571841-001-03-7
HMS1990B21
Bio2_000340
HMS1792B21
Heptanoic acid, N-(3-methyl-1-oxobutyl)-L-valyl-L-valyl-(3S,4S)-3-hydroxy-6-methyl-4-aminoheptanoyl-L-alanyl-(3S,4S)-3-hydroxy-6-methyl-4-amino-
NCGC00160128-02
PEPSTATIN [MI]
AC-8820
4er2
DTXSID7046095
Pepstatin A, microbial, >=90% (HPLC)
UPCMLD-DP141