N-[2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]ethyl]-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pentanamide

C25H32N6O2S — CID 91257594

IUPACN-[2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]ethyl]-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pentanamide
SMILESCCCCC(=O)N(CCNC(=O)[C@H](C)CS)Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C25H32N6O2S/c1-3-4-9-23(32)31(15-14-26-25(33)18(2)17-34)16-19-10-12-20(13-11-19)21-7-5-6-8-22(21)24-27-29-30-28-24/h5-8,10-13,18,34H,3-4,9,14-17H2,1-2H3,(H,26,33)(H,27,28,29,30)/t18-/m1/s1
InChIKeyOZRUJGQZRXTXBE-GOSISDBHSA-N
MW480.64 g/mol
LogP3.73
Rot. Bonds12

About N-[2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]ethyl]-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pentanamide

N-[2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]ethyl]-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pentanamide (PubChem CID 91257594) has the molecular formula C25H32N6O2S and a molecular weight of 480.64 g/mol. Its IUPAC name is N-[2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]ethyl]-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pentanamide.

Molecular Properties

Compound NameN-[2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]ethyl]-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pentanamide
PubChem CID91257594
Molecular FormulaC25H32N6O2S
Molecular Weight480.64 g/mol
Exact Mass480.23
IUPAC NameN-[2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]ethyl]-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pentanamide
SMILESCCCCC(=O)N(CCNC(=O)[C@H](C)CS)Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C25H32N6O2S/c1-3-4-9-23(32)31(15-14-26-25(33)18(2)17-34)16-19-10-12-20(13-11-19)21-7-5-6-8-22(21)24-27-29-30-28-24/h5-8,10-13,18,34H,3-4,9,14-17H2,1-2H3,(H,26,33)(H,27,28,29,30)/t18-/m1/s1
InChIKeyOZRUJGQZRXTXBE-GOSISDBHSA-N
XLogP3.73
TPSA103.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.64
LogP ≤ 53.73
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-[[2-(cyclopentylmethyl)-3-sulfanylpropanoyl]amino]ethyl]-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pentanamide
CID 73053577
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
N-[2-[ethylcarbamoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]ethyl]-4-methyl-2-(sulfanylmethyl)pentanamide
CID 87165860
2-benzyl-N-[2-oxo-2-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]ethyl]-3-sulfanylpropanamide
CID 87115442
1,3-dibutyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea
CID 68516464
(2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid
CID 87259889
(2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid;trihydrate
CID 66677523
3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid;hydrobromide
CID 175023269
ethyl 2-[[(2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoyl]amino]acetate
CID 57414580
calcium;hydride;3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid
CID 173007506
disodium bis((2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoate)
CID 158933885

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]ethyl]-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pentanamide?
The IUPAC name of N-[2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]ethyl]-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pentanamide (CID 91257594) is N-[2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]ethyl]-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pentanamide.
What is the SMILES notation for N-[2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]ethyl]-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pentanamide?
The canonical SMILES for N-[2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]ethyl]-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pentanamide is CCCCC(=O)N(CCNC(=O)[C@H](C)CS)Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of N-[2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]ethyl]-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pentanamide?
The InChIKey is OZRUJGQZRXTXBE-GOSISDBHSA-N. The full InChI is InChI=1S/C25H32N6O2S/c1-3-4-9-23(32)31(15-14-26-25(33)18(2)17-34)16-19-10-12-20(13-11-19)21-7-5-6-8-22(21)24-27-29-30-28-24/h5-8,10-13,18,34H,3-4,9,14-17H2,1-2H3,(H,26,33)(H,27,28,29,30)/t18-/m1/s1.
What are the key properties of N-[2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]ethyl]-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pentanamide?
N-[2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]ethyl]-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pentanamide has a molecular weight of 480.64 g/mol, XLogP of 3.73, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]ethyl]-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pentanamide is sourced from PubChem (CID 91257594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).