(2S)-2-[(1-methylcyclohexanecarbonyl)amino]-N-[(2S)-2-(naphthalen-1-ylmethyl)pent-4-enyl]butanediamide

C28H37N3O3 — CID 89243119

IUPAC(2S)-2-[(1-methylcyclohexanecarbonyl)amino]-N-[(2S)-2-(naphthalen-1-ylmethyl)pent-4-enyl]butanediamide
SMILESC=CC[C@H](CNC(=O)[C@H](CC(N)=O)NC(=O)C1(C)CCCCC1)Cc1cccc2ccccc12
InChIInChI=1S/C28H37N3O3/c1-3-10-20(17-22-13-9-12-21-11-5-6-14-23(21)22)19-30-26(33)24(18-25(29)32)31-27(34)28(2)15-7-4-8-16-28/h3,5-6,9,11-14,20,24H,1,4,7-8,10,15-19H2,2H3,(H2,29,32)(H,30,33)(H,31,34)/t20-,24-/m0/s1
InChIKeyYMSAYVULKFZOQU-RDPSFJRHSA-N
MW463.62 g/mol
LogP4.02
Rot. Bonds11

About (2S)-2-[(1-methylcyclohexanecarbonyl)amino]-N-[(2S)-2-(naphthalen-1-ylmethyl)pent-4-enyl]butanediamide

(2S)-2-[(1-methylcyclohexanecarbonyl)amino]-N-[(2S)-2-(naphthalen-1-ylmethyl)pent-4-enyl]butanediamide (PubChem CID 89243119) has the molecular formula C28H37N3O3 and a molecular weight of 463.62 g/mol. Its IUPAC name is (2S)-2-[(1-methylcyclohexanecarbonyl)amino]-N-[(2S)-2-(naphthalen-1-ylmethyl)pent-4-enyl]butanediamide.

Molecular Properties

Compound Name(2S)-2-[(1-methylcyclohexanecarbonyl)amino]-N-[(2S)-2-(naphthalen-1-ylmethyl)pent-4-enyl]butanediamide
PubChem CID89243119
Molecular FormulaC28H37N3O3
Molecular Weight463.62 g/mol
Exact Mass463.28
IUPAC Name(2S)-2-[(1-methylcyclohexanecarbonyl)amino]-N-[(2S)-2-(naphthalen-1-ylmethyl)pent-4-enyl]butanediamide
SMILESC=CC[C@H](CNC(=O)[C@H](CC(N)=O)NC(=O)C1(C)CCCCC1)Cc1cccc2ccccc12
InChIInChI=1S/C28H37N3O3/c1-3-10-20(17-22-13-9-12-21-11-5-6-14-23(21)22)19-30-26(33)24(18-25(29)32)31-27(34)28(2)15-7-4-8-16-28/h3,5-6,9,11-14,20,24H,1,4,7-8,10,15-19H2,2H3,(H2,29,32)(H,30,33)(H,31,34)/t20-,24-/m0/s1
InChIKeyYMSAYVULKFZOQU-RDPSFJRHSA-N
XLogP4.02
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.62
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(1-aminocyclohexanecarbonyl)amino]-N-[(2S)-2-(naphthalen-1-ylmethyl)pent-4-enyl]butanediamide
CID 11363270
(2S)-2-amino-N-[(2S)-2-(naphthalen-1-ylmethyl)pent-4-enyl]butanediamide
CID 11427767
9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-4-amino-1-[[(2S)-2-(naphthalen-1-ylmethyl)pent-4-enyl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 10996003
(2S)-2-[[1-[[(2S)-2-(methylamino)butanoyl]amino]cyclohexanecarbonyl]amino]-N-(3-naphthalen-1-ylpropyl)butanediamide
CID 59971592
2-[[(2R)-1-[[1-[[(2S)-4-amino-1-(3-naphthalen-1-ylpropylamino)-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-1-oxo-3-[4-(phosphonomethyl)phenyl]propan-2-yl]amino]-2-oxoacetic acid
CID 10771280
(3S)-4-[[1-[[(2S)-4-amino-1-(3-naphthalen-1-ylpropylamino)-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-4-oxo-3-[[4-(phosphonomethyl)phenyl]methyl]butanoic acid
CID 23314963
[1-(2-methyloxan-2-yl)-2-naphthalen-1-ylethyl]hydrazine
CID 105256213
(2S)-2-[[2-(2-ethenylphenyl)acetyl]amino]-N-methylbutanediamide;methanamine
CID 162183869
2-[[[1-(methylcarbamoyl)cyclopropanecarbonyl]amino]methyl]-3-naphthalen-1-ylpropanoic acid
CID 119245564
N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-methylpiperidine-4-carboxamide
CID 74240515
(3S)-4-[[4-[[(2S)-4-amino-1-(3-naphthalen-1-ylpropylamino)-1,4-dioxobutan-2-yl]carbamoyl]-1-(2-methoxyethoxycarbonyl)piperidin-4-yl]amino]-4-oxo-3-[[4-(phosphonomethyl)phenyl]methyl]butanoic acid
CID 22836042
(2S)-N-[(3S,4S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]-2-[[(2R)-4-methyl-2-[(1-methylcyclohexanecarbonyl)amino]pentanoyl]amino]butanediamide;methane
CID 159310363

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1-methylcyclohexanecarbonyl)amino]-N-[(2S)-2-(naphthalen-1-ylmethyl)pent-4-enyl]butanediamide?
The IUPAC name of (2S)-2-[(1-methylcyclohexanecarbonyl)amino]-N-[(2S)-2-(naphthalen-1-ylmethyl)pent-4-enyl]butanediamide (CID 89243119) is (2S)-2-[(1-methylcyclohexanecarbonyl)amino]-N-[(2S)-2-(naphthalen-1-ylmethyl)pent-4-enyl]butanediamide.
What is the SMILES notation for (2S)-2-[(1-methylcyclohexanecarbonyl)amino]-N-[(2S)-2-(naphthalen-1-ylmethyl)pent-4-enyl]butanediamide?
The canonical SMILES for (2S)-2-[(1-methylcyclohexanecarbonyl)amino]-N-[(2S)-2-(naphthalen-1-ylmethyl)pent-4-enyl]butanediamide is C=CC[C@H](CNC(=O)[C@H](CC(N)=O)NC(=O)C1(C)CCCCC1)Cc1cccc2ccccc12.
What is the InChIKey of (2S)-2-[(1-methylcyclohexanecarbonyl)amino]-N-[(2S)-2-(naphthalen-1-ylmethyl)pent-4-enyl]butanediamide?
The InChIKey is YMSAYVULKFZOQU-RDPSFJRHSA-N. The full InChI is InChI=1S/C28H37N3O3/c1-3-10-20(17-22-13-9-12-21-11-5-6-14-23(21)22)19-30-26(33)24(18-25(29)32)31-27(34)28(2)15-7-4-8-16-28/h3,5-6,9,11-14,20,24H,1,4,7-8,10,15-19H2,2H3,(H2,29,32)(H,30,33)(H,31,34)/t20-,24-/m0/s1.
What are the key properties of (2S)-2-[(1-methylcyclohexanecarbonyl)amino]-N-[(2S)-2-(naphthalen-1-ylmethyl)pent-4-enyl]butanediamide?
(2S)-2-[(1-methylcyclohexanecarbonyl)amino]-N-[(2S)-2-(naphthalen-1-ylmethyl)pent-4-enyl]butanediamide has a molecular weight of 463.62 g/mol, XLogP of 4.02, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1-methylcyclohexanecarbonyl)amino]-N-[(2S)-2-(naphthalen-1-ylmethyl)pent-4-enyl]butanediamide is sourced from PubChem (CID 89243119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).