2-[(2-formamido-3-naphthalen-2-ylpropanoyl)-methylamino]-N-(3-hydroxycyclohexyl)-3-phenylpropanamide

C30H35N3O4 — CID 57157539

IUPAC2-[(2-formamido-3-naphthalen-2-ylpropanoyl)-methylamino]-N-(3-hydroxycyclohexyl)-3-phenylpropanamide
SMILESCN(C(=O)C(Cc1ccc2ccccc2c1)NC=O)C(Cc1ccccc1)C(=O)NC1CCCC(O)C1
InChIInChI=1S/C30H35N3O4/c1-33(30(37)27(31-20-34)17-22-14-15-23-10-5-6-11-24(23)16-22)28(18-21-8-3-2-4-9-21)29(36)32-25-12-7-13-26(35)19-25/h2-6,8-11,14-16,20,25-28,35H,7,12-13,17-19H2,1H3,(H,31,34)(H,32,36)
InChIKeyDTZPAIKNSPQCQR-UHFFFAOYSA-N
MW501.63 g/mol
LogP2.99
Rot. Bonds10

About 2-[(2-formamido-3-naphthalen-2-ylpropanoyl)-methylamino]-N-(3-hydroxycyclohexyl)-3-phenylpropanamide

2-[(2-formamido-3-naphthalen-2-ylpropanoyl)-methylamino]-N-(3-hydroxycyclohexyl)-3-phenylpropanamide (PubChem CID 57157539) has the molecular formula C30H35N3O4 and a molecular weight of 501.63 g/mol. Its IUPAC name is 2-[(2-formamido-3-naphthalen-2-ylpropanoyl)-methylamino]-N-(3-hydroxycyclohexyl)-3-phenylpropanamide.

Molecular Properties

Compound Name2-[(2-formamido-3-naphthalen-2-ylpropanoyl)-methylamino]-N-(3-hydroxycyclohexyl)-3-phenylpropanamide
PubChem CID57157539
Molecular FormulaC30H35N3O4
Molecular Weight501.63 g/mol
Exact Mass501.26
IUPAC Name2-[(2-formamido-3-naphthalen-2-ylpropanoyl)-methylamino]-N-(3-hydroxycyclohexyl)-3-phenylpropanamide
SMILESCN(C(=O)C(Cc1ccc2ccccc2c1)NC=O)C(Cc1ccccc1)C(=O)NC1CCCC(O)C1
InChIInChI=1S/C30H35N3O4/c1-33(30(37)27(31-20-34)17-22-14-15-23-10-5-6-11-24(23)16-22)28(18-21-8-3-2-4-9-21)29(36)32-25-12-7-13-26(35)19-25/h2-6,8-11,14-16,20,25-28,35H,7,12-13,17-19H2,1H3,(H,31,34)(H,32,36)
InChIKeyDTZPAIKNSPQCQR-UHFFFAOYSA-N
XLogP2.99
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.63
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-2-[methyl-[2-(methylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanamide
CID 22326951
2-[methyl-[2-(methylamino)-3-naphthalen-2-ylpropanoyl]amino]-N-(oxolan-2-ylmethyl)-3-phenylpropanamide
CID 22327096
[1-[[1-(2-acetylhydrazinyl)-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-methylcarbamic acid
CID 18704630
N-[1-(2-acetyl-2-methylhydrazinyl)-1-oxo-3-phenylpropan-2-yl]-N-methyl-2-(methylamino)-3-naphthalen-2-ylpropanamide
CID 18704633
[4-[methyl-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]cyclohexyl]carbamic acid
CID 18394424
(2R)-2-[methyl-[(2R)-2-(methylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-phenyl-N-(2,2,2-trifluoroethyl)propanamide
CID 54363069
tert-butyl N-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate
CID 70068091
(2R)-N-methyl-2-[methyl-[(2S)-2-[methyl-(2-piperidin-2-ylacetyl)amino]-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanamide
CID 101037471
[1-[[1-(4-hydroxypiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl 4-(1-aminocyclobutyl)but-2-enoate
CID 57162356
(2R)-N-[(2R)-1-[(3S)-3-[(dimethylamino)methyl]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-methyl-2-(methylamino)-3-naphthalen-2-ylpropanamide
CID 11113984
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(3,5-dihydroxyphenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanamide
CID 25034055
4-(1-aminocyclobutyl)-N-methyl-N-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]but-2-enamide
CID 54241728

Frequently Asked Questions

What is the IUPAC name of 2-[(2-formamido-3-naphthalen-2-ylpropanoyl)-methylamino]-N-(3-hydroxycyclohexyl)-3-phenylpropanamide?
The IUPAC name of 2-[(2-formamido-3-naphthalen-2-ylpropanoyl)-methylamino]-N-(3-hydroxycyclohexyl)-3-phenylpropanamide (CID 57157539) is 2-[(2-formamido-3-naphthalen-2-ylpropanoyl)-methylamino]-N-(3-hydroxycyclohexyl)-3-phenylpropanamide.
What is the SMILES notation for 2-[(2-formamido-3-naphthalen-2-ylpropanoyl)-methylamino]-N-(3-hydroxycyclohexyl)-3-phenylpropanamide?
The canonical SMILES for 2-[(2-formamido-3-naphthalen-2-ylpropanoyl)-methylamino]-N-(3-hydroxycyclohexyl)-3-phenylpropanamide is CN(C(=O)C(Cc1ccc2ccccc2c1)NC=O)C(Cc1ccccc1)C(=O)NC1CCCC(O)C1.
What is the InChIKey of 2-[(2-formamido-3-naphthalen-2-ylpropanoyl)-methylamino]-N-(3-hydroxycyclohexyl)-3-phenylpropanamide?
The InChIKey is DTZPAIKNSPQCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O4/c1-33(30(37)27(31-20-34)17-22-14-15-23-10-5-6-11-24(23)16-22)28(18-21-8-3-2-4-9-21)29(36)32-25-12-7-13-26(35)19-25/h2-6,8-11,14-16,20,25-28,35H,7,12-13,17-19H2,1H3,(H,31,34)(H,32,36).
What are the key properties of 2-[(2-formamido-3-naphthalen-2-ylpropanoyl)-methylamino]-N-(3-hydroxycyclohexyl)-3-phenylpropanamide?
2-[(2-formamido-3-naphthalen-2-ylpropanoyl)-methylamino]-N-(3-hydroxycyclohexyl)-3-phenylpropanamide has a molecular weight of 501.63 g/mol, XLogP of 2.99, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-formamido-3-naphthalen-2-ylpropanoyl)-methylamino]-N-(3-hydroxycyclohexyl)-3-phenylpropanamide is sourced from PubChem (CID 57157539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).