cyclohexa-1,5-dien-1-ylmethyl N-[(2R)-6-[[2-(4-aminophenyl)sulfanylacetyl]amino]-1-oxo-1-(quinolin-8-ylamino)hexan-2-yl]carbamate

C31H35N5O4S — CID 143299225

IUPACcyclohexa-1,5-dien-1-ylmethyl N-[(2R)-6-[[2-(4-aminophenyl)sulfanylacetyl]amino]-1-oxo-1-(quinolin-8-ylamino)hexan-2-yl]carbamate
SMILESNc1ccc(SCC(=O)NCCCC[C@@H](NC(=O)OCC2=CCCC=C2)C(=O)Nc2cccc3cccnc23)cc1
InChIInChI=1S/C31H35N5O4S/c32-24-14-16-25(17-15-24)41-21-28(37)33-18-5-4-12-27(36-31(39)40-20-22-8-2-1-3-9-22)30(38)35-26-13-6-10-23-11-7-19-34-29(23)26/h2,6-11,13-17,19,27H,1,3-5,12,18,20-21,32H2,(H,33,37)(H,35,38)(H,36,39)/t27-/m1/s1
InChIKeyPVJCAJKPOGCTLY-HHHXNRCGSA-N
MW573.72 g/mol
LogP5.21
Rot. Bonds13

About cyclohexa-1,5-dien-1-ylmethyl N-[(2R)-6-[[2-(4-aminophenyl)sulfanylacetyl]amino]-1-oxo-1-(quinolin-8-ylamino)hexan-2-yl]carbamate

cyclohexa-1,5-dien-1-ylmethyl N-[(2R)-6-[[2-(4-aminophenyl)sulfanylacetyl]amino]-1-oxo-1-(quinolin-8-ylamino)hexan-2-yl]carbamate (PubChem CID 143299225) has the molecular formula C31H35N5O4S and a molecular weight of 573.72 g/mol. Its IUPAC name is cyclohexa-1,5-dien-1-ylmethyl N-[(2R)-6-[[2-(4-aminophenyl)sulfanylacetyl]amino]-1-oxo-1-(quinolin-8-ylamino)hexan-2-yl]carbamate.

Molecular Properties

Compound Namecyclohexa-1,5-dien-1-ylmethyl N-[(2R)-6-[[2-(4-aminophenyl)sulfanylacetyl]amino]-1-oxo-1-(quinolin-8-ylamino)hexan-2-yl]carbamate
PubChem CID143299225
Molecular FormulaC31H35N5O4S
Molecular Weight573.72 g/mol
Exact Mass573.24
IUPAC Namecyclohexa-1,5-dien-1-ylmethyl N-[(2R)-6-[[2-(4-aminophenyl)sulfanylacetyl]amino]-1-oxo-1-(quinolin-8-ylamino)hexan-2-yl]carbamate
SMILESNc1ccc(SCC(=O)NCCCC[C@@H](NC(=O)OCC2=CCCC=C2)C(=O)Nc2cccc3cccnc23)cc1
InChIInChI=1S/C31H35N5O4S/c32-24-14-16-25(17-15-24)41-21-28(37)33-18-5-4-12-27(36-31(39)40-20-22-8-2-1-3-9-22)30(38)35-26-13-6-10-23-11-7-19-34-29(23)26/h2,6-11,13-17,19,27H,1,3-5,12,18,20-21,32H2,(H,33,37)(H,35,38)(H,36,39)/t27-/m1/s1
InChIKeyPVJCAJKPOGCTLY-HHHXNRCGSA-N
XLogP5.21
TPSA135.44 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.72
LogP ≤ 55.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze cyclohexa-1,5-dien-1-ylmethyl N-[(2R)-6-[[2-(4-aminophenyl)sulfanylacetyl]amino]-1-oxo-1-(quinolin-8-ylamino)hexan-2-yl]carbamate 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

(S)-benzyl 8-(hydroxyamino)-1,8-dioxo-1-(quinolin-8-ylamino)octan-2-ylcarbamate
CID 9956086
[6-Hydroxycarbamoyl-1-(quinolin-8-ylcarbamoyl)-hexyl]-carbamic acid benzyl ester
CID 9804482
Z-L-Am7(Ac)-QA (1)
CID 91937716
Z-L-Am7(AcEtMe)-QA (2)
CID 91937717
Z-L-Am7(betaMe)-QA (3)
CID 91937718
(Z-L-Am7(S-)-QA)2 (4)
CID 91937719
benzyl N-[7-(2-hydroxyethyldisulfanyl)-1-oxo-1-(quinolin-8-ylamino)heptan-2-yl]carbamate
CID 155513281
benzyl N-[1-oxo-7-[[7-oxo-6-(phenylmethoxycarbonylamino)-7-(quinolin-8-ylamino)heptyl]disulfanyl]-1-(quinolin-8-ylamino)heptan-2-yl]carbamate
CID 155551891
S-[7-oxo-6-(phenylmethoxycarbonylamino)-7-(quinolin-8-ylamino)heptyl] ethanethioate
CID 155555900
S-[7-oxo-6-(phenylmethoxycarbonylamino)-7-(quinolin-8-ylamino)heptyl] 2-(2-methoxyethoxy)ethanethioate
CID 155568884
ethyl N-[7-(2-aminoanilino)-1,7-dioxo-1-(quinolin-8-ylamino)heptan-2-yl]carbamate
CID 139377821
ethyl N-[7-(2-aminoanilino)-1,7-dioxo-1-(quinolin-6-ylamino)heptan-2-yl]carbamate
CID 139377840

Frequently Asked Questions

What is the IUPAC name of cyclohexa-1,5-dien-1-ylmethyl N-[(2R)-6-[[2-(4-aminophenyl)sulfanylacetyl]amino]-1-oxo-1-(quinolin-8-ylamino)hexan-2-yl]carbamate?
The IUPAC name of cyclohexa-1,5-dien-1-ylmethyl N-[(2R)-6-[[2-(4-aminophenyl)sulfanylacetyl]amino]-1-oxo-1-(quinolin-8-ylamino)hexan-2-yl]carbamate (CID 143299225) is cyclohexa-1,5-dien-1-ylmethyl N-[(2R)-6-[[2-(4-aminophenyl)sulfanylacetyl]amino]-1-oxo-1-(quinolin-8-ylamino)hexan-2-yl]carbamate.
What is the SMILES notation for cyclohexa-1,5-dien-1-ylmethyl N-[(2R)-6-[[2-(4-aminophenyl)sulfanylacetyl]amino]-1-oxo-1-(quinolin-8-ylamino)hexan-2-yl]carbamate?
The canonical SMILES for cyclohexa-1,5-dien-1-ylmethyl N-[(2R)-6-[[2-(4-aminophenyl)sulfanylacetyl]amino]-1-oxo-1-(quinolin-8-ylamino)hexan-2-yl]carbamate is Nc1ccc(SCC(=O)NCCCC[C@@H](NC(=O)OCC2=CCCC=C2)C(=O)Nc2cccc3cccnc23)cc1.
What is the InChIKey of cyclohexa-1,5-dien-1-ylmethyl N-[(2R)-6-[[2-(4-aminophenyl)sulfanylacetyl]amino]-1-oxo-1-(quinolin-8-ylamino)hexan-2-yl]carbamate?
The InChIKey is PVJCAJKPOGCTLY-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H35N5O4S/c32-24-14-16-25(17-15-24)41-21-28(37)33-18-5-4-12-27(36-31(39)40-20-22-8-2-1-3-9-22)30(38)35-26-13-6-10-23-11-7-19-34-29(23)26/h2,6-11,13-17,19,27H,1,3-5,12,18,20-21,32H2,(H,33,37)(H,35,38)(H,36,39)/t27-/m1/s1.
What are the key properties of cyclohexa-1,5-dien-1-ylmethyl N-[(2R)-6-[[2-(4-aminophenyl)sulfanylacetyl]amino]-1-oxo-1-(quinolin-8-ylamino)hexan-2-yl]carbamate?
cyclohexa-1,5-dien-1-ylmethyl N-[(2R)-6-[[2-(4-aminophenyl)sulfanylacetyl]amino]-1-oxo-1-(quinolin-8-ylamino)hexan-2-yl]carbamate has a molecular weight of 573.72 g/mol, XLogP of 5.21, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-1,5-dien-1-ylmethyl N-[(2R)-6-[[2-(4-aminophenyl)sulfanylacetyl]amino]-1-oxo-1-(quinolin-8-ylamino)hexan-2-yl]carbamate is sourced from PubChem (CID 143299225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).