2-cyclohexa-2,4-dien-1-ylidene-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-3-(1,3-dithiolan-2-yl)propanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]acetic acid

C35H51N5O9S2 — CID 90888494

IUPAC2-cyclohexa-2,4-dien-1-ylidene-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-3-(1,3-dithiolan-2-yl)propanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]acetic acid
SMILESCCCC(NC(=O)[C@H](CC1SCCS1)NC(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)NC(C(=O)O)=C1C=CC=CC1
InChIInChI=1S/C35H51N5O9S2/c1-4-11-24(30(42)33(45)36-19-26(41)39-29(34(46)47)23-14-9-6-10-15-23)37-31(43)25(18-27-50-16-17-51-27)38-32(44)28(22-12-7-5-8-13-22)40-35(48)49-20-21(2)3/h6,9-10,14,21-22,24-25,27-28H,4-5,7-8,11-13,15-20H2,1-3H3,(H,36,45)(H,37,43)(H,38,44)(H,39,41)(H,40,48)(H,46,47)/t24?,25-,28-/m0/s1
InChIKeyCJIJDQRNFUXAOF-RRNYZTCWSA-N
MW749.95 g/mol
LogP2.94
Rot. Bonds18

About 2-cyclohexa-2,4-dien-1-ylidene-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-3-(1,3-dithiolan-2-yl)propanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]acetic acid

2-cyclohexa-2,4-dien-1-ylidene-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-3-(1,3-dithiolan-2-yl)propanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]acetic acid (PubChem CID 90888494) has the molecular formula C35H51N5O9S2 and a molecular weight of 749.95 g/mol. Its IUPAC name is 2-cyclohexa-2,4-dien-1-ylidene-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-3-(1,3-dithiolan-2-yl)propanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-cyclohexa-2,4-dien-1-ylidene-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-3-(1,3-dithiolan-2-yl)propanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]acetic acid
PubChem CID90888494
Molecular FormulaC35H51N5O9S2
Molecular Weight749.95 g/mol
Exact Mass749.31
IUPAC Name2-cyclohexa-2,4-dien-1-ylidene-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-3-(1,3-dithiolan-2-yl)propanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]acetic acid
SMILESCCCC(NC(=O)[C@H](CC1SCCS1)NC(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)NC(C(=O)O)=C1C=CC=CC1
InChIInChI=1S/C35H51N5O9S2/c1-4-11-24(30(42)33(45)36-19-26(41)39-29(34(46)47)23-14-9-6-10-15-23)37-31(43)25(18-27-50-16-17-51-27)38-32(44)28(22-12-7-5-8-13-22)40-35(48)49-20-21(2)3/h6,9-10,14,21-22,24-25,27-28H,4-5,7-8,11-13,15-20H2,1-3H3,(H,36,45)(H,37,43)(H,38,44)(H,39,41)(H,40,48)(H,46,47)/t24?,25-,28-/m0/s1
InChIKeyCJIJDQRNFUXAOF-RRNYZTCWSA-N
XLogP2.94
TPSA209.10 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.95
LogP ≤ 52.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-cyclohexa-2,4-dien-1-ylidene-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-3-(1,3-dithiolan-2-yl)propanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]acetic acid with MolForge

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Related Compounds

2-cyclohexa-2,4-dien-1-ylidene-2-[[2-[[3-[[(2S)-2-[[(2S)-2-[(2-cyclohexa-2,4-dien-1-ylidene-2-hydroxyacetyl)amino]-2-cyclohexylacetyl]amino]-3-cyclopropylpropanoyl]amino]-4-cyclopropyl-2-oxobutanoyl]amino]acetyl]amino]acetic acid
CID 91235274
(2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-4-methylpentanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]pent-4-enoic acid
CID 89390569
2-methylpropyl N-[(1S)-2-[[(2S)-1-[[1-[[2-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamate
CID 6481511
2-methylpropyl N-[1-cyclohexyl-2-[[1-[[1,2-dioxo-1-[[2-oxo-2-[(2-oxo-1-phenylpropyl)amino]ethyl]amino]hexan-3-yl]amino]-3-methylsulfonyl-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate
CID 59918541
2-methylpropyl N-[(1S)-1-cyclohexyl-2-[[1-[[1-[[2-[[2-(cyclohexylamino)-2-oxo-1-(4-phenoxyphenyl)ethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamate
CID 58786013
tert-butyl 2-[[2-[[3-[[2-[[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-3-(oxiran-2-yl)propanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate
CID 58785965
2-methylpropyl N-[(2S)-1-[(2S,5S)-2-[[1-[[2-[[1-cyclohexa-2,4-dien-1-ylidene-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-5-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 91572859
(2S)-2-[[2-[[3-[[2-[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-2-azaspiro[4.4]nonane-3-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid
CID 59115769
2-methylpropyl N-[1-cyclohexyl-2-[3-[[1,2-dioxo-1-[[2-oxo-2-[(2-oxo-1-phenylpropyl)amino]ethyl]amino]hexan-3-yl]carbamoyl]-2-azaspiro[4.4]nonan-2-yl]-2-oxoethyl]carbamate
CID 21016748
methyl (2S)-2-[[2-[[3-[[(3S)-2-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-2-azaspiro[4.4]nonane-3-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate
CID 58605931
2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(2S,5S)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 58604894
(2S)-2-[[2-[[3-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4-phenylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid
CID 58605756

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-2,4-dien-1-ylidene-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-3-(1,3-dithiolan-2-yl)propanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]acetic acid?
The IUPAC name of 2-cyclohexa-2,4-dien-1-ylidene-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-3-(1,3-dithiolan-2-yl)propanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]acetic acid (CID 90888494) is 2-cyclohexa-2,4-dien-1-ylidene-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-3-(1,3-dithiolan-2-yl)propanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]acetic acid.
What is the SMILES notation for 2-cyclohexa-2,4-dien-1-ylidene-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-3-(1,3-dithiolan-2-yl)propanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]acetic acid?
The canonical SMILES for 2-cyclohexa-2,4-dien-1-ylidene-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-3-(1,3-dithiolan-2-yl)propanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]acetic acid is CCCC(NC(=O)[C@H](CC1SCCS1)NC(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)NC(C(=O)O)=C1C=CC=CC1.
What is the InChIKey of 2-cyclohexa-2,4-dien-1-ylidene-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-3-(1,3-dithiolan-2-yl)propanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]acetic acid?
The InChIKey is CJIJDQRNFUXAOF-RRNYZTCWSA-N. The full InChI is InChI=1S/C35H51N5O9S2/c1-4-11-24(30(42)33(45)36-19-26(41)39-29(34(46)47)23-14-9-6-10-15-23)37-31(43)25(18-27-50-16-17-51-27)38-32(44)28(22-12-7-5-8-13-22)40-35(48)49-20-21(2)3/h6,9-10,14,21-22,24-25,27-28H,4-5,7-8,11-13,15-20H2,1-3H3,(H,36,45)(H,37,43)(H,38,44)(H,39,41)(H,40,48)(H,46,47)/t24?,25-,28-/m0/s1.
What are the key properties of 2-cyclohexa-2,4-dien-1-ylidene-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-3-(1,3-dithiolan-2-yl)propanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]acetic acid?
2-cyclohexa-2,4-dien-1-ylidene-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-3-(1,3-dithiolan-2-yl)propanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]acetic acid has a molecular weight of 749.95 g/mol, XLogP of 2.94, 18 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-2,4-dien-1-ylidene-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-3-(1,3-dithiolan-2-yl)propanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]acetic acid is sourced from PubChem (CID 90888494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).