N-[(2S)-6-amino-1-(4-methylanilino)-1-oxohexan-2-yl]-2-phenylbenzamide

C26H29N3O2 — CID 91127715

IUPACN-[(2S)-6-amino-1-(4-methylanilino)-1-oxohexan-2-yl]-2-phenylbenzamide
SMILESCc1ccc(NC(=O)[C@H](CCCCN)NC(=O)c2ccccc2-c2ccccc2)cc1
InChIInChI=1S/C26H29N3O2/c1-19-14-16-21(17-15-19)28-26(31)24(13-7-8-18-27)29-25(30)23-12-6-5-11-22(23)20-9-3-2-4-10-20/h2-6,9-12,14-17,24H,7-8,13,18,27H2,1H3,(H,28,31)(H,29,30)/t24-/m0/s1
InChIKeyOXRCEOSPDOAXME-DEOSSOPVSA-N
MW415.54 g/mol
LogP4.53
Rot. Bonds9

About N-[(2S)-6-amino-1-(4-methylanilino)-1-oxohexan-2-yl]-2-phenylbenzamide

N-[(2S)-6-amino-1-(4-methylanilino)-1-oxohexan-2-yl]-2-phenylbenzamide (PubChem CID 91127715) has the molecular formula C26H29N3O2 and a molecular weight of 415.54 g/mol. Its IUPAC name is N-[(2S)-6-amino-1-(4-methylanilino)-1-oxohexan-2-yl]-2-phenylbenzamide.

Molecular Properties

Compound NameN-[(2S)-6-amino-1-(4-methylanilino)-1-oxohexan-2-yl]-2-phenylbenzamide
PubChem CID91127715
Molecular FormulaC26H29N3O2
Molecular Weight415.54 g/mol
Exact Mass415.23
IUPAC NameN-[(2S)-6-amino-1-(4-methylanilino)-1-oxohexan-2-yl]-2-phenylbenzamide
SMILESCc1ccc(NC(=O)[C@H](CCCCN)NC(=O)c2ccccc2-c2ccccc2)cc1
InChIInChI=1S/C26H29N3O2/c1-19-14-16-21(17-15-19)28-26(31)24(13-7-8-18-27)29-25(30)23-12-6-5-11-22(23)20-9-3-2-4-10-20/h2-6,9-12,14-17,24H,7-8,13,18,27H2,1H3,(H,28,31)(H,29,30)/t24-/m0/s1
InChIKeyOXRCEOSPDOAXME-DEOSSOPVSA-N
XLogP4.53
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-6-amino-N-(4-methylphenyl)-2-[(4-phenylphenyl)carbamoylamino]hexanamide
CID 91424137
N-[(2S)-6-amino-1-(4-methylanilino)-1-oxohexan-2-yl]-3-methoxynaphthalene-2-carboxamide
CID 91451384
N-[5-amino-1-oxo-1-(2-phenylethylamino)pentan-2-yl]-2-phenylbenzamide
CID 123327979
6-amino-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-N-(4-methylphenyl)hexanamide
CID 135202870
2-[[4-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-2-phenylbenzoyl]amino]benzoic acid
CID 10239207
4-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-N-(3-hydroxyphenyl)-2-phenylbenzamide
CID 10151955
5-amino-2-methyl-N-(4-phenylphenyl)pentanamide
CID 104683998
(2R)-6-amino-N-hydroxy-2-[(4-methylphenyl)carbamoylamino]hexanamide
CID 20646767
(2R)-6-amino-N-(4-methylphenyl)-2-[(3-phenylmethoxyphenyl)carbamoylamino]hexanamide
CID 90970724
(2S)-6-amino-2-[[4-[(2-fluorophenyl)methoxy]phenyl]carbamoylamino]-N-(4-methylphenyl)hexanamide
CID 91429377
2-[(5-amino-1-carboxypentyl)carbamoyl]benzoic acid
CID 10469684
[4-[[4-[[(2S)-6-amino-2-[[2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methoxycarbonylamino]phenyl]methyl N-(4-methylphenyl)carbamate
CID 70899415

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-6-amino-1-(4-methylanilino)-1-oxohexan-2-yl]-2-phenylbenzamide?
The IUPAC name of N-[(2S)-6-amino-1-(4-methylanilino)-1-oxohexan-2-yl]-2-phenylbenzamide (CID 91127715) is N-[(2S)-6-amino-1-(4-methylanilino)-1-oxohexan-2-yl]-2-phenylbenzamide.
What is the SMILES notation for N-[(2S)-6-amino-1-(4-methylanilino)-1-oxohexan-2-yl]-2-phenylbenzamide?
The canonical SMILES for N-[(2S)-6-amino-1-(4-methylanilino)-1-oxohexan-2-yl]-2-phenylbenzamide is Cc1ccc(NC(=O)[C@H](CCCCN)NC(=O)c2ccccc2-c2ccccc2)cc1.
What is the InChIKey of N-[(2S)-6-amino-1-(4-methylanilino)-1-oxohexan-2-yl]-2-phenylbenzamide?
The InChIKey is OXRCEOSPDOAXME-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H29N3O2/c1-19-14-16-21(17-15-19)28-26(31)24(13-7-8-18-27)29-25(30)23-12-6-5-11-22(23)20-9-3-2-4-10-20/h2-6,9-12,14-17,24H,7-8,13,18,27H2,1H3,(H,28,31)(H,29,30)/t24-/m0/s1.
What are the key properties of N-[(2S)-6-amino-1-(4-methylanilino)-1-oxohexan-2-yl]-2-phenylbenzamide?
N-[(2S)-6-amino-1-(4-methylanilino)-1-oxohexan-2-yl]-2-phenylbenzamide has a molecular weight of 415.54 g/mol, XLogP of 4.53, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-6-amino-1-(4-methylanilino)-1-oxohexan-2-yl]-2-phenylbenzamide is sourced from PubChem (CID 91127715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).