(2S)-N-[1-(cyclobutylmethylsulfanyl)-2,3-dioxo-3-(prop-2-enylamino)propyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide

C33H50N6O6S — CID 143100406

About (2S)-N-[1-(cyclobutylmethylsulfanyl)-2,3-dioxo-3-(prop-2-enylamino)propyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide

(2S)-N-[1-(cyclobutylmethylsulfanyl)-2,3-dioxo-3-(prop-2-enylamino)propyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide (PubChem CID 143100406) has the molecular formula C33H50N6O6S and a molecular weight of 658.87 g/mol. Its IUPAC name is (2S)-N-[1-(cyclobutylmethylsulfanyl)-2,3-dioxo-3-(prop-2-enylamino)propyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[1-(cyclobutylmethylsulfanyl)-2,3-dioxo-3-(prop-2-enylamino)propyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 143100406
• Molecular Formula: C33H50N6O6S
• Molecular Weight: 658.87 g/mol
• Exact Mass: 658.35
• IUPAC Name: (2S)-N-[1-(cyclobutylmethylsulfanyl)-2,3-dioxo-3-(prop-2-enylamino)propyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide
• SMILES: C=CCNC(=O)C(=O)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)N[C@H](Cn1ccccc1=O)C(C)C)C(C)(C)C)SCC1CCC1
• InChI: InChI=1S/C33H50N6O6S/c1-7-16-34-29(43)26(41)30(46-20-22-12-10-13-22)37-28(42)24-14-11-18-39(24)31(44)27(33(4,5)6)36-32(45)35-23(21(2)3)19-38-17-9-8-15-25(38)40/h7-9,15,17,21-24,27,30H,1,10-14,16,18-20H2,2-6H3,(H,34,43)(H,37,42)(H2,35,36,45)/t23-,24+,27-,30?/m1/s1
• InChIKey: FSCPLZILCVYNRI-QTZVREAFSA-N
• XLogP: 2.42
• TPSA: 158.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	658.87
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-(cyclobutylmethylsulfanyl)-2,3-dioxo-3-(prop-2-enylamino)propyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[1-(cyclobutylmethylsulfanyl)-2,3-dioxo-3-(prop-2-enylamino)propyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide (CID 143100406) is (2S)-N-[1-(cyclobutylmethylsulfanyl)-2,3-dioxo-3-(prop-2-enylamino)propyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[1-(cyclobutylmethylsulfanyl)-2,3-dioxo-3-(prop-2-enylamino)propyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[1-(cyclobutylmethylsulfanyl)-2,3-dioxo-3-(prop-2-enylamino)propyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide is C=CCNC(=O)C(=O)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)N[C@H](Cn1ccccc1=O)C(C)C)C(C)(C)C)SCC1CCC1.

What is the InChIKey of (2S)-N-[1-(cyclobutylmethylsulfanyl)-2,3-dioxo-3-(prop-2-enylamino)propyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide?

The InChIKey is FSCPLZILCVYNRI-QTZVREAFSA-N. The full InChI is InChI=1S/C33H50N6O6S/c1-7-16-34-29(43)26(41)30(46-20-22-12-10-13-22)37-28(42)24-14-11-18-39(24)31(44)27(33(4,5)6)36-32(45)35-23(21(2)3)19-38-17-9-8-15-25(38)40/h7-9,15,17,21-24,27,30H,1,10-14,16,18-20H2,2-6H3,(H,34,43)(H,37,42)(H2,35,36,45)/t23-,24+,27-,30?/m1/s1.

What are the key properties of (2S)-N-[1-(cyclobutylmethylsulfanyl)-2,3-dioxo-3-(prop-2-enylamino)propyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide?

(2S)-N-[1-(cyclobutylmethylsulfanyl)-2,3-dioxo-3-(prop-2-enylamino)propyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 658.87 g/mol, XLogP of 2.42, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[1-(cyclobutylmethylsulfanyl)-2,3-dioxo-3-(prop-2-enylamino)propyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 143100406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).