(5R,8S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-7-[(2S)-2-[[(2S)-3,3-dimethyl-2-[(1-methylazetidine-3-carbonyl)amino]butanoyl]amino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide

C38H62N6O6 — CID 25258501

About (5R,8S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-7-[(2S)-2-[[(2S)-3,3-dimethyl-2-[(1-methylazetidine-3-carbonyl)amino]butanoyl]amino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide

(5R,8S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-7-[(2S)-2-[[(2S)-3,3-dimethyl-2-[(1-methylazetidine-3-carbonyl)amino]butanoyl]amino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide (PubChem CID 25258501) has the molecular formula C38H62N6O6 and a molecular weight of 698.95 g/mol. Its IUPAC name is (5R,8S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-7-[(2S)-2-[[(2S)-3,3-dimethyl-2-[(1-methylazetidine-3-carbonyl)amino]butanoyl]amino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide.

Molecular Properties

• Compound Name: (5R,8S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-7-[(2S)-2-[[(2S)-3,3-dimethyl-2-[(1-methylazetidine-3-carbonyl)amino]butanoyl]amino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
• PubChem CID: 25258501
• Molecular Formula: C38H62N6O6
• Molecular Weight: 698.95 g/mol
• Exact Mass: 698.47
• IUPAC Name: (5R,8S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-7-[(2S)-2-[[(2S)-3,3-dimethyl-2-[(1-methylazetidine-3-carbonyl)amino]butanoyl]amino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
• SMILES: CCC[C@H](NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1CN(C)C1)C(C)(C)C)C(C)(C)C)C(C)(C)C21CCC1)C(=O)C(=O)NC1CC1
• InChI: InChI=1S/C38H62N6O6/c1-11-13-24(26(45)31(48)39-23-14-15-23)40-30(47)25-18-38(36(8,9)37(38)16-12-17-37)21-44(25)33(50)28(35(5,6)7)42-32(49)27(34(2,3)4)41-29(46)22-19-43(10)20-22/h22-25,27-28H,11-21H2,1-10H3,(H,39,48)(H,40,47)(H,41,46)(H,42,49)/t24-,25-,27+,28+,38+/m0/s1
• InChIKey: KBVKWMNEMMXQRQ-KHEGJFAFSA-N
• XLogP: 2.54
• TPSA: 157.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	698.95
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R,8S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-7-[(2S)-2-[[(2S)-3,3-dimethyl-2-[(1-methylazetidine-3-carbonyl)amino]butanoyl]amino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide?

The IUPAC name of (5R,8S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-7-[(2S)-2-[[(2S)-3,3-dimethyl-2-[(1-methylazetidine-3-carbonyl)amino]butanoyl]amino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide (CID 25258501) is (5R,8S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-7-[(2S)-2-[[(2S)-3,3-dimethyl-2-[(1-methylazetidine-3-carbonyl)amino]butanoyl]amino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide.

What is the SMILES notation for (5R,8S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-7-[(2S)-2-[[(2S)-3,3-dimethyl-2-[(1-methylazetidine-3-carbonyl)amino]butanoyl]amino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide?

The canonical SMILES for (5R,8S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-7-[(2S)-2-[[(2S)-3,3-dimethyl-2-[(1-methylazetidine-3-carbonyl)amino]butanoyl]amino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide is CCC[C@H](NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1CN(C)C1)C(C)(C)C)C(C)(C)C)C(C)(C)C21CCC1)C(=O)C(=O)NC1CC1.

What is the InChIKey of (5R,8S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-7-[(2S)-2-[[(2S)-3,3-dimethyl-2-[(1-methylazetidine-3-carbonyl)amino]butanoyl]amino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide?

The InChIKey is KBVKWMNEMMXQRQ-KHEGJFAFSA-N. The full InChI is InChI=1S/C38H62N6O6/c1-11-13-24(26(45)31(48)39-23-14-15-23)40-30(47)25-18-38(36(8,9)37(38)16-12-17-37)21-44(25)33(50)28(35(5,6)7)42-32(49)27(34(2,3)4)41-29(46)22-19-43(10)20-22/h22-25,27-28H,11-21H2,1-10H3,(H,39,48)(H,40,47)(H,41,46)(H,42,49)/t24-,25-,27+,28+,38+/m0/s1.

What are the key properties of (5R,8S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-7-[(2S)-2-[[(2S)-3,3-dimethyl-2-[(1-methylazetidine-3-carbonyl)amino]butanoyl]amino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide?

(5R,8S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-7-[(2S)-2-[[(2S)-3,3-dimethyl-2-[(1-methylazetidine-3-carbonyl)amino]butanoyl]amino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide has a molecular weight of 698.95 g/mol, XLogP of 2.54, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,8S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-7-[(2S)-2-[[(2S)-3,3-dimethyl-2-[(1-methylazetidine-3-carbonyl)amino]butanoyl]amino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide is sourced from PubChem (CID 25258501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).