4-[3-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-1-[4-(dimethylcarbamoyl)phenyl]-1-(2H-tetrazol-5-yl)propyl]-N,N-dimethylbenzamide

C30H35N9O3 — CID 70647125

IUPAC4-[3-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-1-[4-(dimethylcarbamoyl)phenyl]-1-(2H-tetrazol-5-yl)propyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(C(CCNCC(=O)N2C(C#N)C[C@@H]3C[C@@H]32)(c2ccc(C(=O)N(C)C)cc2)c2nn[nH]n2)cc1
InChIInChI=1S/C30H35N9O3/c1-37(2)27(41)19-5-9-22(10-6-19)30(29-33-35-36-34-29,23-11-7-20(8-12-23)28(42)38(3)4)13-14-32-18-26(40)39-24(17-31)15-21-16-25(21)39/h5-12,21,24-25,32H,13-16,18H2,1-4H3,(H,33,34,35,36)/t21-,24?,25+/m1/s1
InChIKeyYRFUKTQCWNZWEO-PIHPCUNDSA-N
MW569.67 g/mol
LogP1.43
Rot. Bonds10

About 4-[3-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-1-[4-(dimethylcarbamoyl)phenyl]-1-(2H-tetrazol-5-yl)propyl]-N,N-dimethylbenzamide

4-[3-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-1-[4-(dimethylcarbamoyl)phenyl]-1-(2H-tetrazol-5-yl)propyl]-N,N-dimethylbenzamide (PubChem CID 70647125) has the molecular formula C30H35N9O3 and a molecular weight of 569.67 g/mol. Its IUPAC name is 4-[3-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-1-[4-(dimethylcarbamoyl)phenyl]-1-(2H-tetrazol-5-yl)propyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[3-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-1-[4-(dimethylcarbamoyl)phenyl]-1-(2H-tetrazol-5-yl)propyl]-N,N-dimethylbenzamide
PubChem CID70647125
Molecular FormulaC30H35N9O3
Molecular Weight569.67 g/mol
Exact Mass569.29
IUPAC Name4-[3-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-1-[4-(dimethylcarbamoyl)phenyl]-1-(2H-tetrazol-5-yl)propyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(C(CCNCC(=O)N2C(C#N)C[C@@H]3C[C@@H]32)(c2ccc(C(=O)N(C)C)cc2)c2nn[nH]n2)cc1
InChIInChI=1S/C30H35N9O3/c1-37(2)27(41)19-5-9-22(10-6-19)30(29-33-35-36-34-29,23-11-7-20(8-12-23)28(42)38(3)4)13-14-32-18-26(40)39-24(17-31)15-21-16-25(21)39/h5-12,21,24-25,32H,13-16,18H2,1-4H3,(H,33,34,35,36)/t21-,24?,25+/m1/s1
InChIKeyYRFUKTQCWNZWEO-PIHPCUNDSA-N
XLogP1.43
TPSA151.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.67
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[3-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-1-[4-(dimethylcarbamoyl)phenyl]-1-(2H-tetrazol-5-yl)propyl]-N,N-dimethylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-1-[4-(dimethylcarbamoyl)phenyl]-1-(2H-tetrazol-5-yl)propyl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[3-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-1-[4-(dimethylcarbamoyl)phenyl]-1-(2H-tetrazol-5-yl)propyl]-N,N-dimethylbenzamide (CID 70647125) is 4-[3-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-1-[4-(dimethylcarbamoyl)phenyl]-1-(2H-tetrazol-5-yl)propyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[3-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-1-[4-(dimethylcarbamoyl)phenyl]-1-(2H-tetrazol-5-yl)propyl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[3-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-1-[4-(dimethylcarbamoyl)phenyl]-1-(2H-tetrazol-5-yl)propyl]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(C(CCNCC(=O)N2C(C#N)C[C@@H]3C[C@@H]32)(c2ccc(C(=O)N(C)C)cc2)c2nn[nH]n2)cc1.
What is the InChIKey of 4-[3-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-1-[4-(dimethylcarbamoyl)phenyl]-1-(2H-tetrazol-5-yl)propyl]-N,N-dimethylbenzamide?
The InChIKey is YRFUKTQCWNZWEO-PIHPCUNDSA-N. The full InChI is InChI=1S/C30H35N9O3/c1-37(2)27(41)19-5-9-22(10-6-19)30(29-33-35-36-34-29,23-11-7-20(8-12-23)28(42)38(3)4)13-14-32-18-26(40)39-24(17-31)15-21-16-25(21)39/h5-12,21,24-25,32H,13-16,18H2,1-4H3,(H,33,34,35,36)/t21-,24?,25+/m1/s1.
What are the key properties of 4-[3-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-1-[4-(dimethylcarbamoyl)phenyl]-1-(2H-tetrazol-5-yl)propyl]-N,N-dimethylbenzamide?
4-[3-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-1-[4-(dimethylcarbamoyl)phenyl]-1-(2H-tetrazol-5-yl)propyl]-N,N-dimethylbenzamide has a molecular weight of 569.67 g/mol, XLogP of 1.43, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-1-[4-(dimethylcarbamoyl)phenyl]-1-(2H-tetrazol-5-yl)propyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 70647125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).