(5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[1-(1-methylazetidin-3-yl)ethenylamino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-2-(cyclopropylcarbamoyl)hex-1-en-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide

C42H68N6O4 — CID 70262551

About (5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[1-(1-methylazetidin-3-yl)ethenylamino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-2-(cyclopropylcarbamoyl)hex-1-en-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide

(5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[1-(1-methylazetidin-3-yl)ethenylamino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-2-(cyclopropylcarbamoyl)hex-1-en-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide (PubChem CID 70262551) has the molecular formula C42H68N6O4 and a molecular weight of 721.04 g/mol. Its IUPAC name is (5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[1-(1-methylazetidin-3-yl)ethenylamino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-2-(cyclopropylcarbamoyl)hex-1-en-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide.

Molecular Properties

• Compound Name: (5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[1-(1-methylazetidin-3-yl)ethenylamino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-2-(cyclopropylcarbamoyl)hex-1-en-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
• PubChem CID: 70262551
• Molecular Formula: C42H68N6O4
• Molecular Weight: 721.04 g/mol
• Exact Mass: 720.53
• IUPAC Name: (5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[1-(1-methylazetidin-3-yl)ethenylamino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-2-(cyclopropylcarbamoyl)hex-1-en-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
• SMILES: C=C(N[C@H](C(=O)N[C@H](C(=O)N1C[C@]2(C[C@H]1C(=O)N[C@@H](CCC)C(=C)C(=O)NC1CC1)C(C)(C)C21CCC1)C(C)(C)C)C1CCCCC1)C1CN(C)C1
• InChI: InChI=1S/C42H68N6O4/c1-10-15-31(26(2)35(49)44-30-18-19-30)45-36(50)32-22-42(40(7,8)41(42)20-14-21-41)25-48(32)38(52)34(39(4,5)6)46-37(51)33(28-16-12-11-13-17-28)43-27(3)29-23-47(9)24-29/h28-34,43H,2-3,10-25H2,1,4-9H3,(H,44,49)(H,45,50)(H,46,51)/t31-,32-,33-,34+,42+/m0/s1
• InChIKey: RDCFUWVWOQJHHR-ICKPFZOCSA-N
• XLogP: 5.05
• TPSA: 122.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.04
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[1-(1-methylazetidin-3-yl)ethenylamino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-2-(cyclopropylcarbamoyl)hex-1-en-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide?

The IUPAC name of (5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[1-(1-methylazetidin-3-yl)ethenylamino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-2-(cyclopropylcarbamoyl)hex-1-en-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide (CID 70262551) is (5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[1-(1-methylazetidin-3-yl)ethenylamino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-2-(cyclopropylcarbamoyl)hex-1-en-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide.

What is the SMILES notation for (5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[1-(1-methylazetidin-3-yl)ethenylamino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-2-(cyclopropylcarbamoyl)hex-1-en-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide?

The canonical SMILES for (5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[1-(1-methylazetidin-3-yl)ethenylamino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-2-(cyclopropylcarbamoyl)hex-1-en-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide is C=C(N[C@H](C(=O)N[C@H](C(=O)N1C[C@]2(C[C@H]1C(=O)N[C@@H](CCC)C(=C)C(=O)NC1CC1)C(C)(C)C21CCC1)C(C)(C)C)C1CCCCC1)C1CN(C)C1.

What is the InChIKey of (5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[1-(1-methylazetidin-3-yl)ethenylamino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-2-(cyclopropylcarbamoyl)hex-1-en-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide?

The InChIKey is RDCFUWVWOQJHHR-ICKPFZOCSA-N. The full InChI is InChI=1S/C42H68N6O4/c1-10-15-31(26(2)35(49)44-30-18-19-30)45-36(50)32-22-42(40(7,8)41(42)20-14-21-41)25-48(32)38(52)34(39(4,5)6)46-37(51)33(28-16-12-11-13-17-28)43-27(3)29-23-47(9)24-29/h28-34,43H,2-3,10-25H2,1,4-9H3,(H,44,49)(H,45,50)(H,46,51)/t31-,32-,33-,34+,42+/m0/s1.

What are the key properties of (5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[1-(1-methylazetidin-3-yl)ethenylamino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-2-(cyclopropylcarbamoyl)hex-1-en-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide?

(5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[1-(1-methylazetidin-3-yl)ethenylamino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-2-(cyclopropylcarbamoyl)hex-1-en-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide has a molecular weight of 721.04 g/mol, XLogP of 5.05, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[1-(1-methylazetidin-3-yl)ethenylamino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-2-(cyclopropylcarbamoyl)hex-1-en-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide is sourced from PubChem (CID 70262551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).