(5R)-6-[[(4-butylphenyl)-diphenylmethyl]amino]-3,3-dimethyl-2-[1-[[4-(3-methylbutyl)phenyl]methyl]tetrazol-5-yl]-4-thia-1-azabicyclo[3.2.0]heptan-7-one

C43H50N6OS — CID 70605712

About (5R)-6-[[(4-butylphenyl)-diphenylmethyl]amino]-3,3-dimethyl-2-[1-[[4-(3-methylbutyl)phenyl]methyl]tetrazol-5-yl]-4-thia-1-azabicyclo[3.2.0]heptan-7-one

(5R)-6-[[(4-butylphenyl)-diphenylmethyl]amino]-3,3-dimethyl-2-[1-[[4-(3-methylbutyl)phenyl]methyl]tetrazol-5-yl]-4-thia-1-azabicyclo[3.2.0]heptan-7-one (PubChem CID 70605712) has the molecular formula C43H50N6OS and a molecular weight of 698.98 g/mol. Its IUPAC name is (5R)-6-[[(4-butylphenyl)-diphenylmethyl]amino]-3,3-dimethyl-2-[1-[[4-(3-methylbutyl)phenyl]methyl]tetrazol-5-yl]-4-thia-1-azabicyclo[3.2.0]heptan-7-one.

Molecular Properties

• Compound Name: (5R)-6-[[(4-butylphenyl)-diphenylmethyl]amino]-3,3-dimethyl-2-[1-[[4-(3-methylbutyl)phenyl]methyl]tetrazol-5-yl]-4-thia-1-azabicyclo[3.2.0]heptan-7-one
• PubChem CID: 70605712
• Molecular Formula: C43H50N6OS
• Molecular Weight: 698.98 g/mol
• Exact Mass: 698.38
• IUPAC Name: (5R)-6-[[(4-butylphenyl)-diphenylmethyl]amino]-3,3-dimethyl-2-[1-[[4-(3-methylbutyl)phenyl]methyl]tetrazol-5-yl]-4-thia-1-azabicyclo[3.2.0]heptan-7-one
• SMILES: CCCCc1ccc(C(NC2C(=O)N3C(c4nnnn4Cc4ccc(CCC(C)C)cc4)C(C)(C)S[C@H]23)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C43H50N6OS/c1-6-7-14-31-25-27-36(28-26-31)43(34-15-10-8-11-16-34,35-17-12-9-13-18-35)44-37-40(50)49-38(42(4,5)51-41(37)49)39-45-46-47-48(39)29-33-23-21-32(22-24-33)20-19-30(2)3/h8-13,15-18,21-28,30,37-38,41,44H,6-7,14,19-20,29H2,1-5H3/t37?,38?,41-/m1/s1
• InChIKey: SEEDTLRWTQJMFH-CHODQMNKSA-N
• XLogP: 8.34
• TPSA: 75.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.98
LogP ≤ 5	8.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R)-6-[[(4-butylphenyl)-diphenylmethyl]amino]-3,3-dimethyl-2-[1-[[4-(3-methylbutyl)phenyl]methyl]tetrazol-5-yl]-4-thia-1-azabicyclo[3.2.0]heptan-7-one?

The IUPAC name of (5R)-6-[[(4-butylphenyl)-diphenylmethyl]amino]-3,3-dimethyl-2-[1-[[4-(3-methylbutyl)phenyl]methyl]tetrazol-5-yl]-4-thia-1-azabicyclo[3.2.0]heptan-7-one (CID 70605712) is (5R)-6-[[(4-butylphenyl)-diphenylmethyl]amino]-3,3-dimethyl-2-[1-[[4-(3-methylbutyl)phenyl]methyl]tetrazol-5-yl]-4-thia-1-azabicyclo[3.2.0]heptan-7-one.

What is the SMILES notation for (5R)-6-[[(4-butylphenyl)-diphenylmethyl]amino]-3,3-dimethyl-2-[1-[[4-(3-methylbutyl)phenyl]methyl]tetrazol-5-yl]-4-thia-1-azabicyclo[3.2.0]heptan-7-one?

The canonical SMILES for (5R)-6-[[(4-butylphenyl)-diphenylmethyl]amino]-3,3-dimethyl-2-[1-[[4-(3-methylbutyl)phenyl]methyl]tetrazol-5-yl]-4-thia-1-azabicyclo[3.2.0]heptan-7-one is CCCCc1ccc(C(NC2C(=O)N3C(c4nnnn4Cc4ccc(CCC(C)C)cc4)C(C)(C)S[C@H]23)(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of (5R)-6-[[(4-butylphenyl)-diphenylmethyl]amino]-3,3-dimethyl-2-[1-[[4-(3-methylbutyl)phenyl]methyl]tetrazol-5-yl]-4-thia-1-azabicyclo[3.2.0]heptan-7-one?

The InChIKey is SEEDTLRWTQJMFH-CHODQMNKSA-N. The full InChI is InChI=1S/C43H50N6OS/c1-6-7-14-31-25-27-36(28-26-31)43(34-15-10-8-11-16-34,35-17-12-9-13-18-35)44-37-40(50)49-38(42(4,5)51-41(37)49)39-45-46-47-48(39)29-33-23-21-32(22-24-33)20-19-30(2)3/h8-13,15-18,21-28,30,37-38,41,44H,6-7,14,19-20,29H2,1-5H3/t37?,38?,41-/m1/s1.

What are the key properties of (5R)-6-[[(4-butylphenyl)-diphenylmethyl]amino]-3,3-dimethyl-2-[1-[[4-(3-methylbutyl)phenyl]methyl]tetrazol-5-yl]-4-thia-1-azabicyclo[3.2.0]heptan-7-one?

(5R)-6-[[(4-butylphenyl)-diphenylmethyl]amino]-3,3-dimethyl-2-[1-[[4-(3-methylbutyl)phenyl]methyl]tetrazol-5-yl]-4-thia-1-azabicyclo[3.2.0]heptan-7-one has a molecular weight of 698.98 g/mol, XLogP of 8.34, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-6-[[(4-butylphenyl)-diphenylmethyl]amino]-3,3-dimethyl-2-[1-[[4-(3-methylbutyl)phenyl]methyl]tetrazol-5-yl]-4-thia-1-azabicyclo[3.2.0]heptan-7-one is sourced from PubChem (CID 70605712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).