3-({1-[3-CARBAMIMIDOYL-1-(4-CARBAMIMIDOYL-BENZYLCARBAMOYL)-PROPYLCARBAMOYL]-2-METHYL-BUTYLSULFAMOYL}
Thuốc Gốc
Small Molecule
CTHH: C27H37N7O6S
PTK: 587.691
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C27H37N7O6S
Phân tử khối
587.691
Monoisotopic mass
587.252602641
InChI
InChI=1S/C27H37N7O6S/c1-3-16(2)23(34-41(39,40)15-18-5-4-6-20(13-18)27(37)38)26(36)33-21(11-12-22(28)29)25(35)32-14-17-7-9-19(10-8-17)24(30)31/h4-10,13,16,21,23,34H,3,11-12,14-15H2,1-2H3,(H3,28,29)(H3,30,31)(H,32,35)(H,33,36)(H,37,38)/t16-,21+,23-/m1/s1
InChI Key
InChIKey=UBGNMISWPGURDN-XORNHQRDSA-N
IUPAC Name
3-({[(1R,2R)-1-{[(1S)-3-carbamimidoyl-1-{[(4-carbamimidoylphenyl)methyl]carbamoyl}propyl]carbamoyl}-2-methylbutyl]sulfamoyl}methyl)benzoic acid
Traditional IUPAC Name
3-({[(1R,2R)-1-{[(1S)-3-carbamimidoyl-1-{[(4-carbamimidoylphenyl)methyl]carbamoyl}propyl]carbamoyl}-2-methylbutyl]sulfamoyl}methyl)benzoic acid
SMILES
CC[C@@H](C)[C@@H](NS(=O)(=O)CC1=CC(=CC=C1)C(O)=O)C(=O)N[C@@H](CCC(N)=N)C(=O)NCC1=CC=C(C=C1)C(N)=N
Độ hòa tan
4.18e-02 g/l
logP
-3.7
logS
-4.2
pKa (strongest acidic)
4.03
pKa (Strongest Basic)
12.93
PSA
241.41 Å2
Refractivity
174.64 m3·mol-1
Polarizability
61.4 Å3
Rotatable Bond Count
15
H Bond Acceptor Count
10
H Bond Donor Count
8
Physiological Charge
1
Number of Rings
2
Bioavailability
0
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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