2-benzyl-N-[2-oxo-2-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]ethyl]-3-sulfanylpropanamide

C29H32N6O2S — CID 87115442

IUPAC2-benzyl-N-[2-oxo-2-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]ethyl]-3-sulfanylpropanamide
SMILESCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)C(=O)CNC(=O)C(CS)Cc1ccccc1
InChIInChI=1S/C29H32N6O2S/c1-2-16-35(27(36)18-30-29(37)24(20-38)17-21-8-4-3-5-9-21)19-22-12-14-23(15-13-22)25-10-6-7-11-26(25)28-31-33-34-32-28/h3-15,24,38H,2,16-20H2,1H3,(H,30,37)(H,31,32,33,34)
InChIKeyOTBKQEAMSRVUBN-UHFFFAOYSA-N
MW528.68 g/mol
LogP4.18
Rot. Bonds12

About 2-benzyl-N-[2-oxo-2-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]ethyl]-3-sulfanylpropanamide

2-benzyl-N-[2-oxo-2-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]ethyl]-3-sulfanylpropanamide (PubChem CID 87115442) has the molecular formula C29H32N6O2S and a molecular weight of 528.68 g/mol. Its IUPAC name is 2-benzyl-N-[2-oxo-2-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]ethyl]-3-sulfanylpropanamide.

Molecular Properties

Compound Name2-benzyl-N-[2-oxo-2-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]ethyl]-3-sulfanylpropanamide
PubChem CID87115442
Molecular FormulaC29H32N6O2S
Molecular Weight528.68 g/mol
Exact Mass528.23
IUPAC Name2-benzyl-N-[2-oxo-2-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]ethyl]-3-sulfanylpropanamide
SMILESCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)C(=O)CNC(=O)C(CS)Cc1ccccc1
InChIInChI=1S/C29H32N6O2S/c1-2-16-35(27(36)18-30-29(37)24(20-38)17-21-8-4-3-5-9-21)19-22-12-14-23(15-13-22)25-10-6-7-11-26(25)28-31-33-34-32-28/h3-15,24,38H,2,16-20H2,1H3,(H,30,37)(H,31,32,33,34)
InChIKeyOTBKQEAMSRVUBN-UHFFFAOYSA-N
XLogP4.18
TPSA103.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.68
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]ethyl]-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pentanamide
CID 91257594
N-[2-[[2-(cyclopentylmethyl)-3-sulfanylpropanoyl]amino]ethyl]-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pentanamide
CID 73053577
N-[2-[ethylcarbamoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]ethyl]-4-methyl-2-(sulfanylmethyl)pentanamide
CID 87165860
3-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamoyl]benzoic acid
CID 54108331
N-[2-[hexylcarbamoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]ethyl]-4-methyl-2-(sulfanylmethyl)pentanamide
CID 87165909
butyl N-[2-[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]ethyl]-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamate
CID 91574932
2-benzyl-N-[[2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl]-3-sulfanylpropanamide
CID 87382305
1-butyl-3-(2,2-diphenylethyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea
CID 68517868
1,3-dibutyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea
CID 68516464
1-butyl-3-phenyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea
CID 68517977
1-butyl-3-(4-phenylphenyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea
CID 68519469
5-[3-hydroxypropanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pentanamide
CID 173109349

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-[2-oxo-2-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]ethyl]-3-sulfanylpropanamide?
The IUPAC name of 2-benzyl-N-[2-oxo-2-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]ethyl]-3-sulfanylpropanamide (CID 87115442) is 2-benzyl-N-[2-oxo-2-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]ethyl]-3-sulfanylpropanamide.
What is the SMILES notation for 2-benzyl-N-[2-oxo-2-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]ethyl]-3-sulfanylpropanamide?
The canonical SMILES for 2-benzyl-N-[2-oxo-2-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]ethyl]-3-sulfanylpropanamide is CCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)C(=O)CNC(=O)C(CS)Cc1ccccc1.
What is the InChIKey of 2-benzyl-N-[2-oxo-2-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]ethyl]-3-sulfanylpropanamide?
The InChIKey is OTBKQEAMSRVUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O2S/c1-2-16-35(27(36)18-30-29(37)24(20-38)17-21-8-4-3-5-9-21)19-22-12-14-23(15-13-22)25-10-6-7-11-26(25)28-31-33-34-32-28/h3-15,24,38H,2,16-20H2,1H3,(H,30,37)(H,31,32,33,34).
What are the key properties of 2-benzyl-N-[2-oxo-2-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]ethyl]-3-sulfanylpropanamide?
2-benzyl-N-[2-oxo-2-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]ethyl]-3-sulfanylpropanamide has a molecular weight of 528.68 g/mol, XLogP of 4.18, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-[2-oxo-2-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]ethyl]-3-sulfanylpropanamide is sourced from PubChem (CID 87115442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).