N-[(4R)-4-acetamido-5-amino-5-oxopentyl]-8-[[3-[[(4S)-4-acetamido-5-amino-5-oxopentyl]carbamoyl]quinolin-8-yl]disulfanyl]quinoline-3-carboxamide

C34H38N8O6S2 — CID 90111465

IUPACN-[(4R)-4-acetamido-5-amino-5-oxopentyl]-8-[[3-[[(4S)-4-acetamido-5-amino-5-oxopentyl]carbamoyl]quinolin-8-yl]disulfanyl]quinoline-3-carboxamide
SMILESCC(=O)N[C@@H](CCCNC(=O)c1cnc2c(SSc3cccc4cc(C(=O)NCCC[C@@H](NC(C)=O)C(N)=O)cnc34)cccc2c1)C(N)=O
InChIInChI=1S/C34H38N8O6S2/c1-19(43)41-25(31(35)45)9-5-13-37-33(47)23-15-21-7-3-11-27(29(21)39-17-23)49-50-28-12-4-8-22-16-24(18-40-30(22)28)34(48)38-14-6-10-26(32(36)46)42-20(2)44/h3-4,7-8,11-12,15-18,25-26H,5-6,9-10,13-14H2,1-2H3,(H2,35,45)(H2,36,46)(H,37,47)(H,38,48)(H,41,43)(H,42,44)/t25-,26+
InChIKeyIDLREMOOAXUXFV-WMPKNSHKSA-N
MW718.86 g/mol
LogP2.58
Rot. Bonds17

About N-[(4R)-4-acetamido-5-amino-5-oxopentyl]-8-[[3-[[(4S)-4-acetamido-5-amino-5-oxopentyl]carbamoyl]quinolin-8-yl]disulfanyl]quinoline-3-carboxamide

N-[(4R)-4-acetamido-5-amino-5-oxopentyl]-8-[[3-[[(4S)-4-acetamido-5-amino-5-oxopentyl]carbamoyl]quinolin-8-yl]disulfanyl]quinoline-3-carboxamide (PubChem CID 90111465) has the molecular formula C34H38N8O6S2 and a molecular weight of 718.86 g/mol. Its IUPAC name is N-[(4R)-4-acetamido-5-amino-5-oxopentyl]-8-[[3-[[(4S)-4-acetamido-5-amino-5-oxopentyl]carbamoyl]quinolin-8-yl]disulfanyl]quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(4R)-4-acetamido-5-amino-5-oxopentyl]-8-[[3-[[(4S)-4-acetamido-5-amino-5-oxopentyl]carbamoyl]quinolin-8-yl]disulfanyl]quinoline-3-carboxamide
PubChem CID90111465
Molecular FormulaC34H38N8O6S2
Molecular Weight718.86 g/mol
Exact Mass718.24
IUPAC NameN-[(4R)-4-acetamido-5-amino-5-oxopentyl]-8-[[3-[[(4S)-4-acetamido-5-amino-5-oxopentyl]carbamoyl]quinolin-8-yl]disulfanyl]quinoline-3-carboxamide
SMILESCC(=O)N[C@@H](CCCNC(=O)c1cnc2c(SSc3cccc4cc(C(=O)NCCC[C@@H](NC(C)=O)C(N)=O)cnc34)cccc2c1)C(N)=O
InChIInChI=1S/C34H38N8O6S2/c1-19(43)41-25(31(35)45)9-5-13-37-33(47)23-15-21-7-3-11-27(29(21)39-17-23)49-50-28-12-4-8-22-16-24(18-40-30(22)28)34(48)38-14-6-10-26(32(36)46)42-20(2)44/h3-4,7-8,11-12,15-18,25-26H,5-6,9-10,13-14H2,1-2H3,(H2,35,45)(H2,36,46)(H,37,47)(H,38,48)(H,41,43)(H,42,44)/t25-,26+
InChIKeyIDLREMOOAXUXFV-WMPKNSHKSA-N
XLogP2.58
TPSA228.36 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.86
LogP ≤ 52.58
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze N-[(4R)-4-acetamido-5-amino-5-oxopentyl]-8-[[3-[[(4S)-4-acetamido-5-amino-5-oxopentyl]carbamoyl]quinolin-8-yl]disulfanyl]quinoline-3-carboxamide with MolForge

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Related Compounds

N-[(5S)-5-acetamido-6-amino-6-oxohexyl]-8-[[4-[[(5R)-5-acetamido-6-amino-6-oxohexyl]carbamoyl]quinolin-8-yl]disulfanyl]quinoline-4-carboxamide
CID 90112937
N-[(5S)-5-acetamido-6-amino-6-oxohexyl]-8-[[5-[(5-acetamido-6-amino-6-oxohexyl)carbamoyl]quinolin-8-yl]disulfanyl]quinoline-5-carboxamide
CID 144616698
N-[(4S)-4-acetamido-5-amino-5-oxopentyl]-8-[[4-[[(4S)-4-acetamido-5-amino-5-oxopentyl]-formylamino]quinolin-8-yl]disulfanyl]quinoline-4-carboxamide
CID 90111733
N-[2-(1,3-thiazol-4-yl)ethyl]-8-[[3-[2-(1,3-thiazol-4-yl)ethylcarbamoyl]quinolin-8-yl]disulfanyl]quinoline-3-carboxamide
CID 132606860
tert-butyl N-[3-[(8-tert-butylsulfanylquinoline-3-carbonyl)amino]propyl]carbamate
CID 145262810
N-[(5R)-5-[[(2R)-2-[[(2R)-2-acetamido-6-[(3,4,5-trihydroxybenzoyl)amino]hexanoyl]amino]-6-[(3,4,5-trihydroxybenzoyl)amino]hexanoyl]amino]-6-amino-6-oxohexyl]-3,4,5-trihydroxybenzamide
CID 58782850
benzyl 2-[[2-[[8-[[3-[[2-oxo-2-[(2-oxo-2-phenylmethoxyethyl)amino]ethyl]carbamoyl]quinolin-8-yl]disulfanyl]quinoline-3-carbonyl]amino]acetyl]amino]acetate
CID 74763382
N-(3-phenylpropyl)-8-sulfanylquinoline-3-carboxamide
CID 160735019
N-[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-[(3,4,5-trimethoxybenzoyl)amino]hexanoyl]amino]-6-[(3,4,5-trimethoxybenzoyl)amino]hexanoyl]amino]-6-[(3,4,5-trimethoxybenzoyl)amino]hexanoyl]amino]-6-amino-6-oxohexyl]-3,4,5-trimethoxybenzamide
CID 102205079
5-[(3-carbamoylbenzoyl)amino]-2-methylpentanoic acid
CID 104682792
methyl 3-[(8-fluoroquinoline-3-carbonyl)amino]propanoate
CID 110489648
N-[(5S)-5-acetamido-6-[(1-amino-3-hydroxy-1-oxopropan-2-yl)amino]-6-oxohexyl]-1-benzofuran-2-carboxamide
CID 170376685

Frequently Asked Questions

What is the IUPAC name of N-[(4R)-4-acetamido-5-amino-5-oxopentyl]-8-[[3-[[(4S)-4-acetamido-5-amino-5-oxopentyl]carbamoyl]quinolin-8-yl]disulfanyl]quinoline-3-carboxamide?
The IUPAC name of N-[(4R)-4-acetamido-5-amino-5-oxopentyl]-8-[[3-[[(4S)-4-acetamido-5-amino-5-oxopentyl]carbamoyl]quinolin-8-yl]disulfanyl]quinoline-3-carboxamide (CID 90111465) is N-[(4R)-4-acetamido-5-amino-5-oxopentyl]-8-[[3-[[(4S)-4-acetamido-5-amino-5-oxopentyl]carbamoyl]quinolin-8-yl]disulfanyl]quinoline-3-carboxamide.
What is the SMILES notation for N-[(4R)-4-acetamido-5-amino-5-oxopentyl]-8-[[3-[[(4S)-4-acetamido-5-amino-5-oxopentyl]carbamoyl]quinolin-8-yl]disulfanyl]quinoline-3-carboxamide?
The canonical SMILES for N-[(4R)-4-acetamido-5-amino-5-oxopentyl]-8-[[3-[[(4S)-4-acetamido-5-amino-5-oxopentyl]carbamoyl]quinolin-8-yl]disulfanyl]quinoline-3-carboxamide is CC(=O)N[C@@H](CCCNC(=O)c1cnc2c(SSc3cccc4cc(C(=O)NCCC[C@@H](NC(C)=O)C(N)=O)cnc34)cccc2c1)C(N)=O.
What is the InChIKey of N-[(4R)-4-acetamido-5-amino-5-oxopentyl]-8-[[3-[[(4S)-4-acetamido-5-amino-5-oxopentyl]carbamoyl]quinolin-8-yl]disulfanyl]quinoline-3-carboxamide?
The InChIKey is IDLREMOOAXUXFV-WMPKNSHKSA-N. The full InChI is InChI=1S/C34H38N8O6S2/c1-19(43)41-25(31(35)45)9-5-13-37-33(47)23-15-21-7-3-11-27(29(21)39-17-23)49-50-28-12-4-8-22-16-24(18-40-30(22)28)34(48)38-14-6-10-26(32(36)46)42-20(2)44/h3-4,7-8,11-12,15-18,25-26H,5-6,9-10,13-14H2,1-2H3,(H2,35,45)(H2,36,46)(H,37,47)(H,38,48)(H,41,43)(H,42,44)/t25-,26+.
What are the key properties of N-[(4R)-4-acetamido-5-amino-5-oxopentyl]-8-[[3-[[(4S)-4-acetamido-5-amino-5-oxopentyl]carbamoyl]quinolin-8-yl]disulfanyl]quinoline-3-carboxamide?
N-[(4R)-4-acetamido-5-amino-5-oxopentyl]-8-[[3-[[(4S)-4-acetamido-5-amino-5-oxopentyl]carbamoyl]quinolin-8-yl]disulfanyl]quinoline-3-carboxamide has a molecular weight of 718.86 g/mol, XLogP of 2.58, 17 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-4-acetamido-5-amino-5-oxopentyl]-8-[[3-[[(4S)-4-acetamido-5-amino-5-oxopentyl]carbamoyl]quinolin-8-yl]disulfanyl]quinoline-3-carboxamide is sourced from PubChem (CID 90111465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).