(2S)-2-[[1-[[(2S)-2-(methylamino)butanoyl]amino]cyclohexanecarbonyl]amino]-N-(3-naphthalen-1-ylpropyl)butanediamide

C29H41N5O4 — CID 59971592

IUPAC(2S)-2-[[1-[[(2S)-2-(methylamino)butanoyl]amino]cyclohexanecarbonyl]amino]-N-(3-naphthalen-1-ylpropyl)butanediamide
SMILESCC[C@H](NC)C(=O)NC1(C(=O)N[C@@H](CC(N)=O)C(=O)NCCCc2cccc3ccccc23)CCCCC1
InChIInChI=1S/C29H41N5O4/c1-3-23(31-2)27(37)34-29(16-7-4-8-17-29)28(38)33-24(19-25(30)35)26(36)32-18-10-14-21-13-9-12-20-11-5-6-15-22(20)21/h5-6,9,11-13,15,23-24,31H,3-4,7-8,10,14,16-19H2,1-2H3,(H2,30,35)(H,32,36)(H,33,38)(H,34,37)/t23-,24-/m0/s1
InChIKeyHJPKKFDUCLGXQB-ZEQRLZLVSA-N
MW523.68 g/mol
LogP2.07
Rot. Bonds13

About (2S)-2-[[1-[[(2S)-2-(methylamino)butanoyl]amino]cyclohexanecarbonyl]amino]-N-(3-naphthalen-1-ylpropyl)butanediamide

(2S)-2-[[1-[[(2S)-2-(methylamino)butanoyl]amino]cyclohexanecarbonyl]amino]-N-(3-naphthalen-1-ylpropyl)butanediamide (PubChem CID 59971592) has the molecular formula C29H41N5O4 and a molecular weight of 523.68 g/mol. Its IUPAC name is (2S)-2-[[1-[[(2S)-2-(methylamino)butanoyl]amino]cyclohexanecarbonyl]amino]-N-(3-naphthalen-1-ylpropyl)butanediamide.

Molecular Properties

Compound Name(2S)-2-[[1-[[(2S)-2-(methylamino)butanoyl]amino]cyclohexanecarbonyl]amino]-N-(3-naphthalen-1-ylpropyl)butanediamide
PubChem CID59971592
Molecular FormulaC29H41N5O4
Molecular Weight523.68 g/mol
Exact Mass523.32
IUPAC Name(2S)-2-[[1-[[(2S)-2-(methylamino)butanoyl]amino]cyclohexanecarbonyl]amino]-N-(3-naphthalen-1-ylpropyl)butanediamide
SMILESCC[C@H](NC)C(=O)NC1(C(=O)N[C@@H](CC(N)=O)C(=O)NCCCc2cccc3ccccc23)CCCCC1
InChIInChI=1S/C29H41N5O4/c1-3-23(31-2)27(37)34-29(16-7-4-8-17-29)28(38)33-24(19-25(30)35)26(36)32-18-10-14-21-13-9-12-20-11-5-6-15-22(20)21/h5-6,9,11-13,15,23-24,31H,3-4,7-8,10,14,16-19H2,1-2H3,(H2,30,35)(H,32,36)(H,33,38)(H,34,37)/t23-,24-/m0/s1
InChIKeyHJPKKFDUCLGXQB-ZEQRLZLVSA-N
XLogP2.07
TPSA142.42 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.68
LogP ≤ 52.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-[[(2S)-2-(methylamino)butanoyl]amino]cyclohexanecarbonyl]amino]-N-(3-naphthalen-1-ylpropyl)butanediamide?
The IUPAC name of (2S)-2-[[1-[[(2S)-2-(methylamino)butanoyl]amino]cyclohexanecarbonyl]amino]-N-(3-naphthalen-1-ylpropyl)butanediamide (CID 59971592) is (2S)-2-[[1-[[(2S)-2-(methylamino)butanoyl]amino]cyclohexanecarbonyl]amino]-N-(3-naphthalen-1-ylpropyl)butanediamide.
What is the SMILES notation for (2S)-2-[[1-[[(2S)-2-(methylamino)butanoyl]amino]cyclohexanecarbonyl]amino]-N-(3-naphthalen-1-ylpropyl)butanediamide?
The canonical SMILES for (2S)-2-[[1-[[(2S)-2-(methylamino)butanoyl]amino]cyclohexanecarbonyl]amino]-N-(3-naphthalen-1-ylpropyl)butanediamide is CC[C@H](NC)C(=O)NC1(C(=O)N[C@@H](CC(N)=O)C(=O)NCCCc2cccc3ccccc23)CCCCC1.
What is the InChIKey of (2S)-2-[[1-[[(2S)-2-(methylamino)butanoyl]amino]cyclohexanecarbonyl]amino]-N-(3-naphthalen-1-ylpropyl)butanediamide?
The InChIKey is HJPKKFDUCLGXQB-ZEQRLZLVSA-N. The full InChI is InChI=1S/C29H41N5O4/c1-3-23(31-2)27(37)34-29(16-7-4-8-17-29)28(38)33-24(19-25(30)35)26(36)32-18-10-14-21-13-9-12-20-11-5-6-15-22(20)21/h5-6,9,11-13,15,23-24,31H,3-4,7-8,10,14,16-19H2,1-2H3,(H2,30,35)(H,32,36)(H,33,38)(H,34,37)/t23-,24-/m0/s1.
What are the key properties of (2S)-2-[[1-[[(2S)-2-(methylamino)butanoyl]amino]cyclohexanecarbonyl]amino]-N-(3-naphthalen-1-ylpropyl)butanediamide?
(2S)-2-[[1-[[(2S)-2-(methylamino)butanoyl]amino]cyclohexanecarbonyl]amino]-N-(3-naphthalen-1-ylpropyl)butanediamide has a molecular weight of 523.68 g/mol, XLogP of 2.07, 13 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-[[(2S)-2-(methylamino)butanoyl]amino]cyclohexanecarbonyl]amino]-N-(3-naphthalen-1-ylpropyl)butanediamide is sourced from PubChem (CID 59971592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).