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

C42H36N6O8S2 — CID 74763382

IUPACbenzyl 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
SMILESO=C(CNC(=O)c1cnc2c(SSc3cccc4cc(C(=O)NCC(=O)NCC(=O)OCc5ccccc5)cnc34)cccc2c1)NCC(=O)OCc1ccccc1
InChIInChI=1S/C42H36N6O8S2/c49-35(43-23-37(51)55-25-27-9-3-1-4-10-27)21-47-41(53)31-17-29-13-7-15-33(39(29)45-19-31)57-58-34-16-8-14-30-18-32(20-46-40(30)34)42(54)48-22-36(50)44-24-38(52)56-26-28-11-5-2-6-12-28/h1-20H,21-26H2,(H,43,49)(H,44,50)(H,47,53)(H,48,54)
InChIKeyZDPCBPHQTOFVFY-UHFFFAOYSA-N
MW816.92 g/mol
LogP4.76
Rot. Bonds17

About 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

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 (PubChem CID 74763382) has the molecular formula C42H36N6O8S2 and a molecular weight of 816.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl 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
PubChem CID74763382
Molecular FormulaC42H36N6O8S2
Molecular Weight816.92 g/mol
Exact Mass816.20
IUPAC Namebenzyl 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
SMILESO=C(CNC(=O)c1cnc2c(SSc3cccc4cc(C(=O)NCC(=O)NCC(=O)OCc5ccccc5)cnc34)cccc2c1)NCC(=O)OCc1ccccc1
InChIInChI=1S/C42H36N6O8S2/c49-35(43-23-37(51)55-25-27-9-3-1-4-10-27)21-47-41(53)31-17-29-13-7-15-33(39(29)45-19-31)57-58-34-16-8-14-30-18-32(20-46-40(30)34)42(54)48-22-36(50)44-24-38(52)56-26-28-11-5-2-6-12-28/h1-20H,21-26H2,(H,43,49)(H,44,50)(H,47,53)(H,48,54)
InChIKeyZDPCBPHQTOFVFY-UHFFFAOYSA-N
XLogP4.76
TPSA194.78 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.92
LogP ≤ 54.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 2-[[2-[(2-naphthalen-1-ylacetyl)amino]acetyl]amino]acetate
CID 7980388
(3-fluorophenyl)methyl 2-[(2-benzamidoacetyl)amino]acetate
CID 2221739
benzyl 2-[(2-phenylacetyl)amino]acetate
CID 2168453
benzyl 2-benzamidoacetate;ethane
CID 142836612
(3,4-dichlorophenyl)methyl 2-[(2-benzamidoacetyl)amino]acetate
CID 3496374
benzyl 2-[(6-methoxypyridine-3-carbonyl)amino]acetate
CID 27020385
N-benzyl-8-sulfanylquinoline-3-carboxamide
CID 71042979
methyl 2-[(8-chloroquinoline-3-carbonyl)amino]acetate
CID 110490110
(4-benzylsulfonylphenyl)methyl 2-[(2-benzamidoacetyl)amino]acetate
CID 2960892
benzyl 2-[(3-phenoxybenzoyl)amino]acetate
CID 7980431
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
benzyl 2-[(2-naphthalen-2-yloxyacetyl)amino]acetate
CID 7980506

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(CNC(=O)c1cnc2c(SSc3cccc4cc(C(=O)NCC(=O)NCC(=O)OCc5ccccc5)cnc34)cccc2c1)NCC(=O)OCc1ccccc1.
What is the InChIKey of 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?
The InChIKey is ZDPCBPHQTOFVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36N6O8S2/c49-35(43-23-37(51)55-25-27-9-3-1-4-10-27)21-47-41(53)31-17-29-13-7-15-33(39(29)45-19-31)57-58-34-16-8-14-30-18-32(20-46-40(30)34)42(54)48-22-36(50)44-24-38(52)56-26-28-11-5-2-6-12-28/h1-20H,21-26H2,(H,43,49)(H,44,50)(H,47,53)(H,48,54).
What are the key properties of 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?
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 has a molecular weight of 816.92 g/mol, XLogP of 4.76, 17 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 74763382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).