2-[2-ETHANESULFONYLAMINO-3-(1H-INDOL-3-YL)-PROPIONYLAMINO]-PENTANEDIOIC ACID 5-AMIDE 1-(4-CARBAMIM I
Thuốc Gốc
Small Molecule
CTHH: C26H33N7O5S
PTK: 555.649
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C26H33N7O5S
Phân tử khối
555.649
Monoisotopic mass
555.226387891
InChI
InChI=1S/C26H33N7O5S/c1-2-39(37,38)33-22(13-18-15-30-20-6-4-3-5-19(18)20)26(36)32-21(11-12-23(27)34)25(35)31-14-16-7-9-17(10-8-16)24(28)29/h3-10,15,21-22,30,33H,2,11-14H2,1H3,(H2,27,34)(H3,28,29)(H,31,35)(H,32,36)/t21-,22+/m0/s1
InChI Key
InChIKey=FJGWLOKDOKYXMU-FCHUYYIVSA-N
IUPAC Name
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[(2R)-2-ethanesulfonamido-3-(1H-indol-3-yl)propanamido]pentanediamide
Traditional IUPAC Name
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[(2R)-2-ethanesulfonamido-3-(1H-indol-3-yl)propanamido]pentanediamide
SMILES
CCS(=O)(=O)N[C@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC1=CC=C(C=C1)C(N)=N
Độ hòa tan
2.12e-02 g/l
logP
-1
logS
-4.4
pKa (strongest acidic)
9.65
pKa (Strongest Basic)
11.4
PSA
213.12 Å2
Refractivity
157.03 m3·mol-1
Polarizability
57.15 Å3
Rotatable Bond Count
13
H Bond Acceptor Count
7
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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