butyl N-[2-[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]ethyl]-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamate

C28H38N6O3S — CID 91574932

IUPACbutyl N-[2-[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]ethyl]-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamate
SMILESCCCCOC(=O)N(CCNC(=O)C(CS)CC(C)C)Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C28H38N6O3S/c1-4-5-16-37-28(36)34(15-14-29-27(35)23(19-38)17-20(2)3)18-21-10-12-22(13-11-21)24-8-6-7-9-25(24)26-30-32-33-31-26/h6-13,20,23,38H,4-5,14-19H2,1-3H3,(H,29,35)(H,30,31,32,33)
InChIKeyRUORCQSKJKQKGQ-UHFFFAOYSA-N
MW538.72 g/mol
LogP4.98
Rot. Bonds14

About butyl N-[2-[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]ethyl]-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamate

butyl N-[2-[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]ethyl]-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamate (PubChem CID 91574932) has the molecular formula C28H38N6O3S and a molecular weight of 538.72 g/mol. Its IUPAC name is butyl N-[2-[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]ethyl]-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Namebutyl N-[2-[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]ethyl]-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamate
PubChem CID91574932
Molecular FormulaC28H38N6O3S
Molecular Weight538.72 g/mol
Exact Mass538.27
IUPAC Namebutyl N-[2-[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]ethyl]-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamate
SMILESCCCCOC(=O)N(CCNC(=O)C(CS)CC(C)C)Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C28H38N6O3S/c1-4-5-16-37-28(36)34(15-14-29-27(35)23(19-38)17-20(2)3)18-21-10-12-22(13-11-21)24-8-6-7-9-25(24)26-30-32-33-31-26/h6-13,20,23,38H,4-5,14-19H2,1-3H3,(H,29,35)(H,30,31,32,33)
InChIKeyRUORCQSKJKQKGQ-UHFFFAOYSA-N
XLogP4.98
TPSA113.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.72
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[hexylcarbamoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]ethyl]-4-methyl-2-(sulfanylmethyl)pentanamide
CID 87165909
N-[2-[ethylcarbamoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]ethyl]-4-methyl-2-(sulfanylmethyl)pentanamide
CID 87165860
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
1,3-dibutyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea
CID 68516464
2-benzyl-N-[2-oxo-2-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]ethyl]-3-sulfanylpropanamide
CID 87115442
(2S)-N-[2-[[4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]ethyl]-4-methyl-2-(sulfanylmethyl)pentanamide
CID 87165861
1-butyl-3-(2,2-diphenylethyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea
CID 68517868
1-butyl-3-phenyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea
CID 68517977
ethyl 2-[[(2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoyl]amino]acetate
CID 57414580
methyl 3-[[2-(hydroxycarbamoyl)-4-methylpentanoyl]amino]-4-oxo-4-[pentyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoate
CID 25224450
methyl 2-[(2-butyloxiran-2-yl)-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-4-methylpentanoate
CID 163777662

Frequently Asked Questions

What is the IUPAC name of butyl N-[2-[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]ethyl]-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamate?
The IUPAC name of butyl N-[2-[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]ethyl]-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamate (CID 91574932) is butyl N-[2-[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]ethyl]-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamate.
What is the SMILES notation for butyl N-[2-[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]ethyl]-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamate?
The canonical SMILES for butyl N-[2-[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]ethyl]-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamate is CCCCOC(=O)N(CCNC(=O)C(CS)CC(C)C)Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of butyl N-[2-[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]ethyl]-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamate?
The InChIKey is RUORCQSKJKQKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N6O3S/c1-4-5-16-37-28(36)34(15-14-29-27(35)23(19-38)17-20(2)3)18-21-10-12-22(13-11-21)24-8-6-7-9-25(24)26-30-32-33-31-26/h6-13,20,23,38H,4-5,14-19H2,1-3H3,(H,29,35)(H,30,31,32,33).
What are the key properties of butyl N-[2-[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]ethyl]-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamate?
butyl N-[2-[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]ethyl]-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamate has a molecular weight of 538.72 g/mol, XLogP of 4.98, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[2-[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]ethyl]-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamate is sourced from PubChem (CID 91574932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).