4-[(R)-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]-N-(2H-tetrazol-5-ylmethyl)benzamide

C31H35Cl2N7O2 — CID 45381153

About 4-[(R)-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]-N-(2H-tetrazol-5-ylmethyl)benzamide

4-[(R)-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]-N-(2H-tetrazol-5-ylmethyl)benzamide (PubChem CID 45381153) has the molecular formula C31H35Cl2N7O2 and a molecular weight of 608.57 g/mol. Its IUPAC name is 4-[(R)-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]-N-(2H-tetrazol-5-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-[(R)-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]-N-(2H-tetrazol-5-ylmethyl)benzamide
• PubChem CID: 45381153
• Molecular Formula: C31H35Cl2N7O2
• Molecular Weight: 608.57 g/mol
• Exact Mass: 607.22
• IUPAC Name: 4-[(R)-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]-N-(2H-tetrazol-5-ylmethyl)benzamide
• SMILES: CC(C)(C)C1CCC2(CC1)N=C(c1cc(Cl)cc(Cl)c1)C(=O)N2[C@@H](c1ccc(C(=O)NCc2nn[nH]n2)cc1)C1CC1
• InChI: InChI=1S/C31H35Cl2N7O2/c1-30(2,3)22-10-12-31(13-11-22)35-26(21-14-23(32)16-24(33)15-21)29(42)40(31)27(18-4-5-18)19-6-8-20(9-7-19)28(41)34-17-25-36-38-39-37-25/h6-9,14-16,18,22,27H,4-5,10-13,17H2,1-3H3,(H,34,41)(H,36,37,38,39)/t22?,27-,31?/m1/s1
• InChIKey: LDKRBOJSAIJCMR-XMEWBWSMSA-N
• XLogP: 6.15
• TPSA: 116.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.57
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[(R)-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]-N-(2H-tetrazol-5-ylmethyl)benzamide?

The IUPAC name of 4-[(R)-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]-N-(2H-tetrazol-5-ylmethyl)benzamide (CID 45381153) is 4-[(R)-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]-N-(2H-tetrazol-5-ylmethyl)benzamide.

What is the SMILES notation for 4-[(R)-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]-N-(2H-tetrazol-5-ylmethyl)benzamide?

The canonical SMILES for 4-[(R)-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]-N-(2H-tetrazol-5-ylmethyl)benzamide is CC(C)(C)C1CCC2(CC1)N=C(c1cc(Cl)cc(Cl)c1)C(=O)N2[C@@H](c1ccc(C(=O)NCc2nn[nH]n2)cc1)C1CC1.

What is the InChIKey of 4-[(R)-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]-N-(2H-tetrazol-5-ylmethyl)benzamide?

The InChIKey is LDKRBOJSAIJCMR-XMEWBWSMSA-N. The full InChI is InChI=1S/C31H35Cl2N7O2/c1-30(2,3)22-10-12-31(13-11-22)35-26(21-14-23(32)16-24(33)15-21)29(42)40(31)27(18-4-5-18)19-6-8-20(9-7-19)28(41)34-17-25-36-38-39-37-25/h6-9,14-16,18,22,27H,4-5,10-13,17H2,1-3H3,(H,34,41)(H,36,37,38,39)/t22?,27-,31?/m1/s1.

What are the key properties of 4-[(R)-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]-N-(2H-tetrazol-5-ylmethyl)benzamide?

4-[(R)-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]-N-(2H-tetrazol-5-ylmethyl)benzamide has a molecular weight of 608.57 g/mol, XLogP of 6.15, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(R)-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]-N-(2H-tetrazol-5-ylmethyl)benzamide is sourced from PubChem (CID 45381153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).