(5R)-6-(N-[(4-butylphenyl)-phenylmethyl]anilino)-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 70605713

IUPAC(5R)-6-(N-[(4-butylphenyl)-phenylmethyl]anilino)-3,3-dimethyl-2-[1-[[4-(3-methylbutyl)phenyl]methyl]tetrazol-5-yl]-4-thia-1-azabicyclo[3.2.0]heptan-7-one
SMILESCCCCc1ccc(C(c2ccccc2)N(c2ccccc2)C2C(=O)N3C(c4nnnn4Cc4ccc(CCC(C)C)cc4)C(C)(C)S[C@H]23)cc1
InChIInChI=1S/C43H50N6OS/c1-6-7-14-31-25-27-35(28-26-31)37(34-15-10-8-11-16-34)48(36-17-12-9-13-18-36)38-41(50)49-39(43(4,5)51-42(38)49)40-44-45-46-47(40)29-33-23-21-32(22-24-33)20-19-30(2)3/h8-13,15-18,21-28,30,37-39,42H,6-7,14,19-20,29H2,1-5H3/t37?,38?,39?,42-/m1/s1
InChIKeyUOYVTWIZQKUKRD-STUNMTFFSA-N
MW698.98 g/mol
LogP9.05
Rot. Bonds14

About (5R)-6-(N-[(4-butylphenyl)-phenylmethyl]anilino)-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-(N-[(4-butylphenyl)-phenylmethyl]anilino)-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 70605713) has the molecular formula C43H50N6OS and a molecular weight of 698.98 g/mol. Its IUPAC name is (5R)-6-(N-[(4-butylphenyl)-phenylmethyl]anilino)-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-(N-[(4-butylphenyl)-phenylmethyl]anilino)-3,3-dimethyl-2-[1-[[4-(3-methylbutyl)phenyl]methyl]tetrazol-5-yl]-4-thia-1-azabicyclo[3.2.0]heptan-7-one
PubChem CID70605713
Molecular FormulaC43H50N6OS
Molecular Weight698.98 g/mol
Exact Mass698.38
IUPAC Name(5R)-6-(N-[(4-butylphenyl)-phenylmethyl]anilino)-3,3-dimethyl-2-[1-[[4-(3-methylbutyl)phenyl]methyl]tetrazol-5-yl]-4-thia-1-azabicyclo[3.2.0]heptan-7-one
SMILESCCCCc1ccc(C(c2ccccc2)N(c2ccccc2)C2C(=O)N3C(c4nnnn4Cc4ccc(CCC(C)C)cc4)C(C)(C)S[C@H]23)cc1
InChIInChI=1S/C43H50N6OS/c1-6-7-14-31-25-27-35(28-26-31)37(34-15-10-8-11-16-34)48(36-17-12-9-13-18-36)38-41(50)49-39(43(4,5)51-42(38)49)40-44-45-46-47(40)29-33-23-21-32(22-24-33)20-19-30(2)3/h8-13,15-18,21-28,30,37-39,42H,6-7,14,19-20,29H2,1-5H3/t37?,38?,39?,42-/m1/s1
InChIKeyUOYVTWIZQKUKRD-STUNMTFFSA-N
XLogP9.05
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.98
LogP ≤ 59.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (5R)-6-(N-[(4-butylphenyl)-phenylmethyl]anilino)-3,3-dimethyl-2-[1-[[4-(3-methylbutyl)phenyl]methyl]tetrazol-5-yl]-4-thia-1-azabicyclo[3.2.0]heptan-7-one with MolForge

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Related Compounds

(5R)-2-[1-[(4-ethoxyphenyl)methyl]tetrazol-5-yl]-3,3-dimethyl-6-(N-[(3-methylphenyl)-phenylmethyl]anilino)-4-thia-1-azabicyclo[3.2.0]heptan-7-one
CID 70604838
(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
(5R)-2-(1-benzyltetrazol-5-yl)-3,3-dimethyl-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptan-7-one
CID 70605541
(5R)-6-(N-benzhydrylanilino)-N-benzyl-N,3,3-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide
CID 70474416
N-[(5S)-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylacetamide
CID 54396969
(5R)-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-3,3-dimethyl-6-[tris(4-phenylphenyl)methylamino]-4-thia-1-azabicyclo[3.2.0]heptan-7-one
CID 70605688
N-[(5R)-3,3-dimethyl-2-[1-[(3-methylphenyl)methyl]tetrazol-5-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]benzamide
CID 70604954
(5R)-2-(1-benzyltetrazol-5-yl)-6-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one
CID 70604890
(5R)-6-[[diphenyl-(4-propan-2-ylphenyl)methyl]amino]-2-[1-[(2-methoxyphenyl)methyl]tetrazol-5-yl]-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one
CID 70605084
(5R)-2-[1-[(4-hydroxyphenyl)methyl]tetrazol-5-yl]-6-[[(3-methoxyphenyl)-diphenylmethyl]amino]-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one
CID 70606186
(5R)-2-[1-[(2-methoxyphenyl)methyl]tetrazol-5-yl]-3,3-dimethyl-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptan-7-one
CID 70605206
(2S,5R,6R)-6-[[2-(carbamoylamino)-2-phenylacetyl]-[4-[2-[4-[[2-(carbamoylamino)-2-phenylacetyl]-[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]carbamoyl]phenyl]ethyl]benzoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 54227736

Frequently Asked Questions

What is the IUPAC name of (5R)-6-(N-[(4-butylphenyl)-phenylmethyl]anilino)-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-(N-[(4-butylphenyl)-phenylmethyl]anilino)-3,3-dimethyl-2-[1-[[4-(3-methylbutyl)phenyl]methyl]tetrazol-5-yl]-4-thia-1-azabicyclo[3.2.0]heptan-7-one (CID 70605713) is (5R)-6-(N-[(4-butylphenyl)-phenylmethyl]anilino)-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-(N-[(4-butylphenyl)-phenylmethyl]anilino)-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-(N-[(4-butylphenyl)-phenylmethyl]anilino)-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(c2ccccc2)N(c2ccccc2)C2C(=O)N3C(c4nnnn4Cc4ccc(CCC(C)C)cc4)C(C)(C)S[C@H]23)cc1.
What is the InChIKey of (5R)-6-(N-[(4-butylphenyl)-phenylmethyl]anilino)-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 UOYVTWIZQKUKRD-STUNMTFFSA-N. The full InChI is InChI=1S/C43H50N6OS/c1-6-7-14-31-25-27-35(28-26-31)37(34-15-10-8-11-16-34)48(36-17-12-9-13-18-36)38-41(50)49-39(43(4,5)51-42(38)49)40-44-45-46-47(40)29-33-23-21-32(22-24-33)20-19-30(2)3/h8-13,15-18,21-28,30,37-39,42H,6-7,14,19-20,29H2,1-5H3/t37?,38?,39?,42-/m1/s1.
What are the key properties of (5R)-6-(N-[(4-butylphenyl)-phenylmethyl]anilino)-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-(N-[(4-butylphenyl)-phenylmethyl]anilino)-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 9.05, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-6-(N-[(4-butylphenyl)-phenylmethyl]anilino)-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 70605713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).