3-tert-butyl-N-[(3S)-1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]-2-oxopyrrolidin-3-yl]-5-(2H-tetrazol-5-yl)benzamide

C29H45N7O2 — CID 68765581

IUPAC3-tert-butyl-N-[(3S)-1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]-2-oxopyrrolidin-3-yl]-5-(2H-tetrazol-5-yl)benzamide
SMILESCCC[C@@H]1C[C@H](N(C)C(C)C)CC[C@@H]1N1CC[C@H](NC(=O)c2cc(-c3nn[nH]n3)cc(C(C)(C)C)c2)C1=O
InChIInChI=1S/C29H45N7O2/c1-8-9-19-17-23(35(7)18(2)3)10-11-25(19)36-13-12-24(28(36)38)30-27(37)21-14-20(26-31-33-34-32-26)15-22(16-21)29(4,5)6/h14-16,18-19,23-25H,8-13,17H2,1-7H3,(H,30,37)(H,31,32,33,34)/t19-,23-,24+,25+/m1/s1
InChIKeyJKEVJNQDVUSCLQ-HVVFZDMJSA-N
MW523.73 g/mol
LogP4.17
Rot. Bonds8

About 3-tert-butyl-N-[(3S)-1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]-2-oxopyrrolidin-3-yl]-5-(2H-tetrazol-5-yl)benzamide

3-tert-butyl-N-[(3S)-1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]-2-oxopyrrolidin-3-yl]-5-(2H-tetrazol-5-yl)benzamide (PubChem CID 68765581) has the molecular formula C29H45N7O2 and a molecular weight of 523.73 g/mol. Its IUPAC name is 3-tert-butyl-N-[(3S)-1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]-2-oxopyrrolidin-3-yl]-5-(2H-tetrazol-5-yl)benzamide.

Molecular Properties

Compound Name3-tert-butyl-N-[(3S)-1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]-2-oxopyrrolidin-3-yl]-5-(2H-tetrazol-5-yl)benzamide
PubChem CID68765581
Molecular FormulaC29H45N7O2
Molecular Weight523.73 g/mol
Exact Mass523.36
IUPAC Name3-tert-butyl-N-[(3S)-1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]-2-oxopyrrolidin-3-yl]-5-(2H-tetrazol-5-yl)benzamide
SMILESCCC[C@@H]1C[C@H](N(C)C(C)C)CC[C@@H]1N1CC[C@H](NC(=O)c2cc(-c3nn[nH]n3)cc(C(C)(C)C)c2)C1=O
InChIInChI=1S/C29H45N7O2/c1-8-9-19-17-23(35(7)18(2)3)10-11-25(19)36-13-12-24(28(36)38)30-27(37)21-14-20(26-31-33-34-32-26)15-22(16-21)29(4,5)6/h14-16,18-19,23-25H,8-13,17H2,1-7H3,(H,30,37)(H,31,32,33,34)/t19-,23-,24+,25+/m1/s1
InChIKeyJKEVJNQDVUSCLQ-HVVFZDMJSA-N
XLogP4.17
TPSA107.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.73
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[(3S)-1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]-2-oxopyrrolidin-3-yl]-5-(2H-tetrazol-5-yl)benzamide?
The IUPAC name of 3-tert-butyl-N-[(3S)-1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]-2-oxopyrrolidin-3-yl]-5-(2H-tetrazol-5-yl)benzamide (CID 68765581) is 3-tert-butyl-N-[(3S)-1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]-2-oxopyrrolidin-3-yl]-5-(2H-tetrazol-5-yl)benzamide.
What is the SMILES notation for 3-tert-butyl-N-[(3S)-1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]-2-oxopyrrolidin-3-yl]-5-(2H-tetrazol-5-yl)benzamide?
The canonical SMILES for 3-tert-butyl-N-[(3S)-1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]-2-oxopyrrolidin-3-yl]-5-(2H-tetrazol-5-yl)benzamide is CCC[C@@H]1C[C@H](N(C)C(C)C)CC[C@@H]1N1CC[C@H](NC(=O)c2cc(-c3nn[nH]n3)cc(C(C)(C)C)c2)C1=O.
What is the InChIKey of 3-tert-butyl-N-[(3S)-1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]-2-oxopyrrolidin-3-yl]-5-(2H-tetrazol-5-yl)benzamide?
The InChIKey is JKEVJNQDVUSCLQ-HVVFZDMJSA-N. The full InChI is InChI=1S/C29H45N7O2/c1-8-9-19-17-23(35(7)18(2)3)10-11-25(19)36-13-12-24(28(36)38)30-27(37)21-14-20(26-31-33-34-32-26)15-22(16-21)29(4,5)6/h14-16,18-19,23-25H,8-13,17H2,1-7H3,(H,30,37)(H,31,32,33,34)/t19-,23-,24+,25+/m1/s1.
What are the key properties of 3-tert-butyl-N-[(3S)-1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]-2-oxopyrrolidin-3-yl]-5-(2H-tetrazol-5-yl)benzamide?
3-tert-butyl-N-[(3S)-1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]-2-oxopyrrolidin-3-yl]-5-(2H-tetrazol-5-yl)benzamide has a molecular weight of 523.73 g/mol, XLogP of 4.17, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[(3S)-1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]-2-oxopyrrolidin-3-yl]-5-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 68765581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).