(2S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-3,3-dimethyl-2-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide

C33H56N6O7S — CID 162018156

About (2S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-3,3-dimethyl-2-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide

(2S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-3,3-dimethyl-2-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide (PubChem CID 162018156) has the molecular formula C33H56N6O7S and a molecular weight of 680.91 g/mol. Its IUPAC name is (2S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-3,3-dimethyl-2-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-3,3-dimethyl-2-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide
• PubChem CID: 162018156
• Molecular Formula: C33H56N6O7S
• Molecular Weight: 680.91 g/mol
• Exact Mass: 680.39
• IUPAC Name: (2S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-3,3-dimethyl-2-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide
• SMILES: C=CCNC(=O)C(=O)C(CC1CC1)NC(=O)[C@@H]1C(C(C)C)CCN1C(=O)[C@@H](NC(=O)N[C@H]1CCCC[C@H]1N(C)S(C)(=O)=O)C(C)(C)C
• InChI: InChI=1S/C33H56N6O7S/c1-9-17-34-30(42)27(40)24(19-21-14-15-21)35-29(41)26-22(20(2)3)16-18-39(26)31(43)28(33(4,5)6)37-32(44)36-23-12-10-11-13-25(23)38(7)47(8,45)46/h9,20-26,28H,1,10-19H2,2-8H3,(H,34,42)(H,35,41)(H2,36,37,44)/t22?,23-,24?,25+,26-,28+/m0/s1
• InChIKey: YUJWRVZRVLLFPN-ZOOPVNSVSA-N
• XLogP: 1.93
• TPSA: 174.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	680.91
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-3,3-dimethyl-2-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-3,3-dimethyl-2-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide (CID 162018156) is (2S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-3,3-dimethyl-2-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-3,3-dimethyl-2-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-3,3-dimethyl-2-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide is C=CCNC(=O)C(=O)C(CC1CC1)NC(=O)[C@@H]1C(C(C)C)CCN1C(=O)[C@@H](NC(=O)N[C@H]1CCCC[C@H]1N(C)S(C)(=O)=O)C(C)(C)C.

What is the InChIKey of (2S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-3,3-dimethyl-2-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The InChIKey is YUJWRVZRVLLFPN-ZOOPVNSVSA-N. The full InChI is InChI=1S/C33H56N6O7S/c1-9-17-34-30(42)27(40)24(19-21-14-15-21)35-29(41)26-22(20(2)3)16-18-39(26)31(43)28(33(4,5)6)37-32(44)36-23-12-10-11-13-25(23)38(7)47(8,45)46/h9,20-26,28H,1,10-19H2,2-8H3,(H,34,42)(H,35,41)(H2,36,37,44)/t22?,23-,24?,25+,26-,28+/m0/s1.

What are the key properties of (2S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-3,3-dimethyl-2-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide?

(2S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-3,3-dimethyl-2-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide has a molecular weight of 680.91 g/mol, XLogP of 1.93, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-3,3-dimethyl-2-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 162018156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).