(E)-(S)-4-[(S)-2-((S)-2-TERT-BUTOXYCARBONYLAMINO-3-METHYL-BUTYRYLAMINO)-2-PHENYL-ACETYLAMINO]-5-(2-O
Thuốc Gốc
Small Molecule
CTHH: C29H42N4O7
PTK: 558.6664
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C29H42N4O7
Phân tử khối
558.6664
Monoisotopic mass
558.305349718
InChI
InChI=1S/C29H42N4O7/c1-7-39-22(34)14-13-21(17-20-15-16-30-25(20)35)31-27(37)24(19-11-9-8-10-12-19)32-26(36)23(18(2)3)33-28(38)40-29(4,5)6/h8-14,18,20-21,23-24H,7,15-17H2,1-6H3,(H,30,35)(H,31,37)(H,32,36)(H,33,38)/b14-13+/t20-,21-,23-,24-/m0/s1
InChI Key
InChIKey=NUDVEHBHDBJSMD-AKNJTNLOSA-N
IUPAC Name
ethyl (2E,4R)-4-[(2S)-2-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-methylbutanamido]-2-phenylacetamido]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
Traditional IUPAC Name
ethyl (2E,4R)-4-[(2S)-2-[(2S)-2-[(tert-butoxycarbonyl)amino]-3-methylbutanamido]-2-phenylacetamido]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
SMILES
CCOC(=O)\C=C\[C@@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)OC(C)(C)C)C1=CC=CC=C1
Độ hòa tan
7.19e-03 g/l
logP
2.49
logS
-4.9
pKa (strongest acidic)
12.06
pKa (Strongest Basic)
-0.56
PSA
151.93 Å2
Refractivity
149.01 m3·mol-1
Polarizability
60.08 Å3
Rotatable Bond Count
15
H Bond Acceptor Count
5
H Bond Donor Count
4
Physiological Charge
0
Number of Rings
2
Bioavailability
0
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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