(2S,3R)-N-(1-amino-1,2-dioxohept-6-yn-3-yl)-1-[(2S)-2-[(1-benzylcyclohexyl)carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide

C35H51N5O5 — CID 147957089

About (2S,3R)-N-(1-amino-1,2-dioxohept-6-yn-3-yl)-1-[(2S)-2-[(1-benzylcyclohexyl)carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide

(2S,3R)-N-(1-amino-1,2-dioxohept-6-yn-3-yl)-1-[(2S)-2-[(1-benzylcyclohexyl)carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide (PubChem CID 147957089) has the molecular formula C35H51N5O5 and a molecular weight of 621.82 g/mol. Its IUPAC name is (2S,3R)-N-(1-amino-1,2-dioxohept-6-yn-3-yl)-1-[(2S)-2-[(1-benzylcyclohexyl)carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3R)-N-(1-amino-1,2-dioxohept-6-yn-3-yl)-1-[(2S)-2-[(1-benzylcyclohexyl)carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide
• PubChem CID: 147957089
• Molecular Formula: C35H51N5O5
• Molecular Weight: 621.82 g/mol
• Exact Mass: 621.39
• IUPAC Name: (2S,3R)-N-(1-amino-1,2-dioxohept-6-yn-3-yl)-1-[(2S)-2-[(1-benzylcyclohexyl)carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide
• SMILES: C#CCCC(NC(=O)[C@@H]1[C@@H](C(C)C)CCN1C(=O)[C@@H](NC(=O)NC1(Cc2ccccc2)CCCCC1)C(C)(C)C)C(=O)C(N)=O
• InChI: InChI=1S/C35H51N5O5/c1-7-8-17-26(28(41)30(36)42)37-31(43)27-25(23(2)3)18-21-40(27)32(44)29(34(4,5)6)38-33(45)39-35(19-13-10-14-20-35)22-24-15-11-9-12-16-24/h1,9,11-12,15-16,23,25-27,29H,8,10,13-14,17-22H2,2-6H3,(H2,36,42)(H,37,43)(H2,38,39,45)/t25-,26?,27+,29-/m1/s1
• InChIKey: IOSZBEYZDSJBBM-HBDQAXNASA-N
• XLogP: 3.47
• TPSA: 150.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.82
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-(1-amino-1,2-dioxohept-6-yn-3-yl)-1-[(2S)-2-[(1-benzylcyclohexyl)carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The IUPAC name of (2S,3R)-N-(1-amino-1,2-dioxohept-6-yn-3-yl)-1-[(2S)-2-[(1-benzylcyclohexyl)carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide (CID 147957089) is (2S,3R)-N-(1-amino-1,2-dioxohept-6-yn-3-yl)-1-[(2S)-2-[(1-benzylcyclohexyl)carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,3R)-N-(1-amino-1,2-dioxohept-6-yn-3-yl)-1-[(2S)-2-[(1-benzylcyclohexyl)carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S,3R)-N-(1-amino-1,2-dioxohept-6-yn-3-yl)-1-[(2S)-2-[(1-benzylcyclohexyl)carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide is C#CCCC(NC(=O)[C@@H]1[C@@H](C(C)C)CCN1C(=O)[C@@H](NC(=O)NC1(Cc2ccccc2)CCCCC1)C(C)(C)C)C(=O)C(N)=O.

What is the InChIKey of (2S,3R)-N-(1-amino-1,2-dioxohept-6-yn-3-yl)-1-[(2S)-2-[(1-benzylcyclohexyl)carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The InChIKey is IOSZBEYZDSJBBM-HBDQAXNASA-N. The full InChI is InChI=1S/C35H51N5O5/c1-7-8-17-26(28(41)30(36)42)37-31(43)27-25(23(2)3)18-21-40(27)32(44)29(34(4,5)6)38-33(45)39-35(19-13-10-14-20-35)22-24-15-11-9-12-16-24/h1,9,11-12,15-16,23,25-27,29H,8,10,13-14,17-22H2,2-6H3,(H2,36,42)(H,37,43)(H2,38,39,45)/t25-,26?,27+,29-/m1/s1.

What are the key properties of (2S,3R)-N-(1-amino-1,2-dioxohept-6-yn-3-yl)-1-[(2S)-2-[(1-benzylcyclohexyl)carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide?

(2S,3R)-N-(1-amino-1,2-dioxohept-6-yn-3-yl)-1-[(2S)-2-[(1-benzylcyclohexyl)carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide has a molecular weight of 621.82 g/mol, XLogP of 3.47, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-N-(1-amino-1,2-dioxohept-6-yn-3-yl)-1-[(2S)-2-[(1-benzylcyclohexyl)carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 147957089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).