methyl (2S)-2-[(4-cyclopenta-2,4-dien-1-ylbenzoyl)amino]-3-[[(2S)-2-[(4-cyclopenta-2,4-dien-1-ylbenzoyl)amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate

C32H32N2O6S2 — CID 102523689

IUPACmethyl (2S)-2-[(4-cyclopenta-2,4-dien-1-ylbenzoyl)amino]-3-[[(2S)-2-[(4-cyclopenta-2,4-dien-1-ylbenzoyl)amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate
SMILESCOC(=O)[C@@H](CSSC[C@@H](NC(=O)c1ccc(C2C=CC=C2)cc1)C(=O)OC)NC(=O)c1ccc(C2C=CC=C2)cc1
InChIInChI=1S/C32H32N2O6S2/c1-39-31(37)27(33-29(35)25-15-11-23(12-16-25)21-7-3-4-8-21)19-41-42-20-28(32(38)40-2)34-30(36)26-17-13-24(14-18-26)22-9-5-6-10-22/h3-18,21-22,27-28H,19-20H2,1-2H3,(H,33,35)(H,34,36)/t27-,28-/m1/s1
InChIKeyVLMJAFULMHKAIR-VSGBNLITSA-N
MW604.75 g/mol
LogP4.73
Rot. Bonds13

About methyl (2S)-2-[(4-cyclopenta-2,4-dien-1-ylbenzoyl)amino]-3-[[(2S)-2-[(4-cyclopenta-2,4-dien-1-ylbenzoyl)amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate

methyl (2S)-2-[(4-cyclopenta-2,4-dien-1-ylbenzoyl)amino]-3-[[(2S)-2-[(4-cyclopenta-2,4-dien-1-ylbenzoyl)amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate (PubChem CID 102523689) has the molecular formula C32H32N2O6S2 and a molecular weight of 604.75 g/mol. Its IUPAC name is methyl (2S)-2-[(4-cyclopenta-2,4-dien-1-ylbenzoyl)amino]-3-[[(2S)-2-[(4-cyclopenta-2,4-dien-1-ylbenzoyl)amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(4-cyclopenta-2,4-dien-1-ylbenzoyl)amino]-3-[[(2S)-2-[(4-cyclopenta-2,4-dien-1-ylbenzoyl)amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate
PubChem CID102523689
Molecular FormulaC32H32N2O6S2
Molecular Weight604.75 g/mol
Exact Mass604.17
IUPAC Namemethyl (2S)-2-[(4-cyclopenta-2,4-dien-1-ylbenzoyl)amino]-3-[[(2S)-2-[(4-cyclopenta-2,4-dien-1-ylbenzoyl)amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate
SMILESCOC(=O)[C@@H](CSSC[C@@H](NC(=O)c1ccc(C2C=CC=C2)cc1)C(=O)OC)NC(=O)c1ccc(C2C=CC=C2)cc1
InChIInChI=1S/C32H32N2O6S2/c1-39-31(37)27(33-29(35)25-15-11-23(12-16-25)21-7-3-4-8-21)19-41-42-20-28(32(38)40-2)34-30(36)26-17-13-24(14-18-26)22-9-5-6-10-22/h3-18,21-22,27-28H,19-20H2,1-2H3,(H,33,35)(H,34,36)/t27-,28-/m1/s1
InChIKeyVLMJAFULMHKAIR-VSGBNLITSA-N
XLogP4.73
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.75
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[(4-cyclopenta-2,4-dien-1-ylbenzoyl)amino]-3-[[(2S)-2-[(4-cyclopenta-2,4-dien-1-ylbenzoyl)amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate with MolForge

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Related Compounds

methyl 2-[(4-aminobenzoyl)amino]-3-methylsulfanylpropanoate
CID 20624141
methyl (2S)-2-[[3-cyclopenta-2,4-dien-1-yl-5-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]benzoyl]amino]-4-methylpentanoate
CID 102167272
methyl (2S)-3-[(2-amino-2-oxoethyl)disulfanyl]-2-benzamidopropanoate
CID 132564669
methyl (2R)-2-(methoxycarbonylamino)-3-[[3-methoxy-2-(methoxycarbonylamino)-3-oxopropyl]disulfanyl]propanoate
CID 20653696
methyl 2-[(4-fluorobenzoyl)amino]-3-(4-fluorobenzoyl)sulfanylpropanoate
CID 531403
methyl (2R)-2-acetamido-3-[(2-acetamido-3-methoxy-3-oxopropyl)disulfanyl]propanoate
CID 54565842
methyl 3-hydroxy-2-[[4-(hydroxymethyl)benzoyl]amino]propanoate
CID 43407091
methyl (2R)-3-(2,2-dimethylpropanoylsulfanyl)-2-[(4-phenylbenzoyl)amino]propanoate
CID 71535261
(3R)-3-benzamido-4-methoxy-4-oxobutanoic acid
CID 124500287
methyl (2S)-3-amino-2-[(4-ethylbenzoyl)amino]propanoate
CID 10586770
methyl 2-[(4-bromo-3-methoxybenzoyl)amino]-3-methylsulfanylpropanoate
CID 20624210
methyl (2S)-2-[[4-[2-(4-aminophenyl)ethynyl]benzoyl]amino]butanoate
CID 89042744

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(4-cyclopenta-2,4-dien-1-ylbenzoyl)amino]-3-[[(2S)-2-[(4-cyclopenta-2,4-dien-1-ylbenzoyl)amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate?
The IUPAC name of methyl (2S)-2-[(4-cyclopenta-2,4-dien-1-ylbenzoyl)amino]-3-[[(2S)-2-[(4-cyclopenta-2,4-dien-1-ylbenzoyl)amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate (CID 102523689) is methyl (2S)-2-[(4-cyclopenta-2,4-dien-1-ylbenzoyl)amino]-3-[[(2S)-2-[(4-cyclopenta-2,4-dien-1-ylbenzoyl)amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate.
What is the SMILES notation for methyl (2S)-2-[(4-cyclopenta-2,4-dien-1-ylbenzoyl)amino]-3-[[(2S)-2-[(4-cyclopenta-2,4-dien-1-ylbenzoyl)amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate?
The canonical SMILES for methyl (2S)-2-[(4-cyclopenta-2,4-dien-1-ylbenzoyl)amino]-3-[[(2S)-2-[(4-cyclopenta-2,4-dien-1-ylbenzoyl)amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate is COC(=O)[C@@H](CSSC[C@@H](NC(=O)c1ccc(C2C=CC=C2)cc1)C(=O)OC)NC(=O)c1ccc(C2C=CC=C2)cc1.
What is the InChIKey of methyl (2S)-2-[(4-cyclopenta-2,4-dien-1-ylbenzoyl)amino]-3-[[(2S)-2-[(4-cyclopenta-2,4-dien-1-ylbenzoyl)amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate?
The InChIKey is VLMJAFULMHKAIR-VSGBNLITSA-N. The full InChI is InChI=1S/C32H32N2O6S2/c1-39-31(37)27(33-29(35)25-15-11-23(12-16-25)21-7-3-4-8-21)19-41-42-20-28(32(38)40-2)34-30(36)26-17-13-24(14-18-26)22-9-5-6-10-22/h3-18,21-22,27-28H,19-20H2,1-2H3,(H,33,35)(H,34,36)/t27-,28-/m1/s1.
What are the key properties of methyl (2S)-2-[(4-cyclopenta-2,4-dien-1-ylbenzoyl)amino]-3-[[(2S)-2-[(4-cyclopenta-2,4-dien-1-ylbenzoyl)amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate?
methyl (2S)-2-[(4-cyclopenta-2,4-dien-1-ylbenzoyl)amino]-3-[[(2S)-2-[(4-cyclopenta-2,4-dien-1-ylbenzoyl)amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate has a molecular weight of 604.75 g/mol, XLogP of 4.73, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(4-cyclopenta-2,4-dien-1-ylbenzoyl)amino]-3-[[(2S)-2-[(4-cyclopenta-2,4-dien-1-ylbenzoyl)amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate is sourced from PubChem (CID 102523689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).