4-[(3R)-1-(4-carbamoylphenyl)-3-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-1-(2H-tetrazol-5-yl)butyl]benzamide

C27H29N9O3 — CID 70647640

IUPAC4-[(3R)-1-(4-carbamoylphenyl)-3-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-1-(2H-tetrazol-5-yl)butyl]benzamide
SMILESC[C@H](CC(c1ccc(C(N)=O)cc1)(c1ccc(C(N)=O)cc1)c1nn[nH]n1)NCC(=O)N1C(C#N)C[C@@H]2C[C@@H]21
InChIInChI=1S/C27H29N9O3/c1-15(31-14-23(37)36-21(13-28)10-18-11-22(18)36)12-27(26-32-34-35-33-26,19-6-2-16(3-7-19)24(29)38)20-8-4-17(5-9-20)25(30)39/h2-9,15,18,21-22,31H,10-12,14H2,1H3,(H2,29,38)(H2,30,39)(H,32,33,34,35)/t15-,18-,21?,22+/m1/s1
InChIKeyACJNCVPBFUFVMJ-RNDVKZQYSA-N
MW527.59 g/mol
LogP0.61
Rot. Bonds10

About 4-[(3R)-1-(4-carbamoylphenyl)-3-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-1-(2H-tetrazol-5-yl)butyl]benzamide

4-[(3R)-1-(4-carbamoylphenyl)-3-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-1-(2H-tetrazol-5-yl)butyl]benzamide (PubChem CID 70647640) has the molecular formula C27H29N9O3 and a molecular weight of 527.59 g/mol. Its IUPAC name is 4-[(3R)-1-(4-carbamoylphenyl)-3-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-1-(2H-tetrazol-5-yl)butyl]benzamide.

Molecular Properties

Compound Name4-[(3R)-1-(4-carbamoylphenyl)-3-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-1-(2H-tetrazol-5-yl)butyl]benzamide
PubChem CID70647640
Molecular FormulaC27H29N9O3
Molecular Weight527.59 g/mol
Exact Mass527.24
IUPAC Name4-[(3R)-1-(4-carbamoylphenyl)-3-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-1-(2H-tetrazol-5-yl)butyl]benzamide
SMILESC[C@H](CC(c1ccc(C(N)=O)cc1)(c1ccc(C(N)=O)cc1)c1nn[nH]n1)NCC(=O)N1C(C#N)C[C@@H]2C[C@@H]21
InChIInChI=1S/C27H29N9O3/c1-15(31-14-23(37)36-21(13-28)10-18-11-22(18)36)12-27(26-32-34-35-33-26,19-6-2-16(3-7-19)24(29)38)20-8-4-17(5-9-20)25(30)39/h2-9,15,18,21-22,31H,10-12,14H2,1H3,(H2,29,38)(H2,30,39)(H,32,33,34,35)/t15-,18-,21?,22+/m1/s1
InChIKeyACJNCVPBFUFVMJ-RNDVKZQYSA-N
XLogP0.61
TPSA196.77 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.59
LogP ≤ 50.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-1-(4-carbamoylphenyl)-3-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-1-(2H-tetrazol-5-yl)butyl]benzamide?
The IUPAC name of 4-[(3R)-1-(4-carbamoylphenyl)-3-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-1-(2H-tetrazol-5-yl)butyl]benzamide (CID 70647640) is 4-[(3R)-1-(4-carbamoylphenyl)-3-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-1-(2H-tetrazol-5-yl)butyl]benzamide.
What is the SMILES notation for 4-[(3R)-1-(4-carbamoylphenyl)-3-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-1-(2H-tetrazol-5-yl)butyl]benzamide?
The canonical SMILES for 4-[(3R)-1-(4-carbamoylphenyl)-3-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-1-(2H-tetrazol-5-yl)butyl]benzamide is C[C@H](CC(c1ccc(C(N)=O)cc1)(c1ccc(C(N)=O)cc1)c1nn[nH]n1)NCC(=O)N1C(C#N)C[C@@H]2C[C@@H]21.
What is the InChIKey of 4-[(3R)-1-(4-carbamoylphenyl)-3-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-1-(2H-tetrazol-5-yl)butyl]benzamide?
The InChIKey is ACJNCVPBFUFVMJ-RNDVKZQYSA-N. The full InChI is InChI=1S/C27H29N9O3/c1-15(31-14-23(37)36-21(13-28)10-18-11-22(18)36)12-27(26-32-34-35-33-26,19-6-2-16(3-7-19)24(29)38)20-8-4-17(5-9-20)25(30)39/h2-9,15,18,21-22,31H,10-12,14H2,1H3,(H2,29,38)(H2,30,39)(H,32,33,34,35)/t15-,18-,21?,22+/m1/s1.
What are the key properties of 4-[(3R)-1-(4-carbamoylphenyl)-3-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-1-(2H-tetrazol-5-yl)butyl]benzamide?
4-[(3R)-1-(4-carbamoylphenyl)-3-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-1-(2H-tetrazol-5-yl)butyl]benzamide has a molecular weight of 527.59 g/mol, XLogP of 0.61, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-1-(4-carbamoylphenyl)-3-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-1-(2H-tetrazol-5-yl)butyl]benzamide is sourced from PubChem (CID 70647640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).