2-[2-ETHANESULFONYLAMINO-3-(5-PROPOXY-1H-INDOL-3-YL)-PROPIONYLAMINO]-PENTANEDIOIC ACID 5-AMIDE 1-(4-
Thuốc Gốc
Small Molecule
CTHH: C29H39N7O6S
PTK: 613.728
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C29H39N7O6S
Phân tử khối
613.728
Monoisotopic mass
613.268252705
InChI
InChI=1S/C29H39N7O6S/c1-3-13-42-21-9-10-23-22(15-21)20(17-33-23)14-25(36-43(40,41)4-2)29(39)35-24(11-12-26(30)37)28(38)34-16-18-5-7-19(8-6-18)27(31)32/h5-10,15,17,24-25,33,36H,3-4,11-14,16H2,1-2H3,(H2,30,37)(H3,31,32)(H,34,38)(H,35,39)/t24-,25+/m0/s1
InChI Key
InChIKey=UHMORXPPNXDKHY-LOSJGSFVSA-N
IUPAC Name
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[(2R)-2-ethanesulfonamido-3-(5-propoxy-1H-indol-3-yl)propanamido]pentanediamide
Traditional IUPAC Name
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[(2R)-2-ethanesulfonamido-3-(5-propoxy-1H-indol-3-yl)propanamido]pentanediamide
SMILES
CCCOC1=CC2=C(NC=C2C[C@@H](NS(=O)(=O)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC2=CC=C(C=C2)C(N)=N)C=C1
Độ hòa tan
1.32e-02 g/l
logP
-0.34
logS
-4.7
pKa (strongest acidic)
9.67
pKa (Strongest Basic)
11.38
PSA
222.35 Å2
Refractivity
172.77 m3·mol-1
Polarizability
64.89 Å3
Rotatable Bond Count
16
H Bond Acceptor Count
8
H Bond Donor Count
7
Physiological Charge
1
Number of Rings
3
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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