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

C27H36N4O3 — CID 11363270

IUPAC(2S)-2-[(1-aminocyclohexanecarbonyl)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(N)CCCCC1)Cc1cccc2ccccc12
InChIInChI=1S/C27H36N4O3/c1-2-9-19(16-21-12-8-11-20-10-4-5-13-22(20)21)18-30-25(33)23(17-24(28)32)31-26(34)27(29)14-6-3-7-15-27/h2,4-5,8,10-13,19,23H,1,3,6-7,9,14-18,29H2,(H2,28,32)(H,30,33)(H,31,34)/t19-,23-/m0/s1
InChIKeyCFHZPJNOMHXQHC-CVDCTZTESA-N
MW464.61 g/mol
LogP2.71
Rot. Bonds11

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

(2S)-2-[(1-aminocyclohexanecarbonyl)amino]-N-[(2S)-2-(naphthalen-1-ylmethyl)pent-4-enyl]butanediamide (PubChem CID 11363270) has the molecular formula C27H36N4O3 and a molecular weight of 464.61 g/mol. Its IUPAC name is (2S)-2-[(1-aminocyclohexanecarbonyl)amino]-N-[(2S)-2-(naphthalen-1-ylmethyl)pent-4-enyl]butanediamide.

Molecular Properties

Compound Name(2S)-2-[(1-aminocyclohexanecarbonyl)amino]-N-[(2S)-2-(naphthalen-1-ylmethyl)pent-4-enyl]butanediamide
PubChem CID11363270
Molecular FormulaC27H36N4O3
Molecular Weight464.61 g/mol
Exact Mass464.28
IUPAC Name(2S)-2-[(1-aminocyclohexanecarbonyl)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(N)CCCCC1)Cc1cccc2ccccc12
InChIInChI=1S/C27H36N4O3/c1-2-9-19(16-21-12-8-11-20-10-4-5-13-22(20)21)18-30-25(33)23(17-24(28)32)31-26(34)27(29)14-6-3-7-15-27/h2,4-5,8,10-13,19,23H,1,3,6-7,9,14-18,29H2,(H2,28,32)(H,30,33)(H,31,34)/t19-,23-/m0/s1
InChIKeyCFHZPJNOMHXQHC-CVDCTZTESA-N
XLogP2.71
TPSA127.31 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 52.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1-aminocyclohexanecarbonyl)amino]-N-[(2S)-2-(naphthalen-1-ylmethyl)pent-4-enyl]butanediamide?
The IUPAC name of (2S)-2-[(1-aminocyclohexanecarbonyl)amino]-N-[(2S)-2-(naphthalen-1-ylmethyl)pent-4-enyl]butanediamide (CID 11363270) is (2S)-2-[(1-aminocyclohexanecarbonyl)amino]-N-[(2S)-2-(naphthalen-1-ylmethyl)pent-4-enyl]butanediamide.
What is the SMILES notation for (2S)-2-[(1-aminocyclohexanecarbonyl)amino]-N-[(2S)-2-(naphthalen-1-ylmethyl)pent-4-enyl]butanediamide?
The canonical SMILES for (2S)-2-[(1-aminocyclohexanecarbonyl)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(N)CCCCC1)Cc1cccc2ccccc12.
What is the InChIKey of (2S)-2-[(1-aminocyclohexanecarbonyl)amino]-N-[(2S)-2-(naphthalen-1-ylmethyl)pent-4-enyl]butanediamide?
The InChIKey is CFHZPJNOMHXQHC-CVDCTZTESA-N. The full InChI is InChI=1S/C27H36N4O3/c1-2-9-19(16-21-12-8-11-20-10-4-5-13-22(20)21)18-30-25(33)23(17-24(28)32)31-26(34)27(29)14-6-3-7-15-27/h2,4-5,8,10-13,19,23H,1,3,6-7,9,14-18,29H2,(H2,28,32)(H,30,33)(H,31,34)/t19-,23-/m0/s1.
What are the key properties of (2S)-2-[(1-aminocyclohexanecarbonyl)amino]-N-[(2S)-2-(naphthalen-1-ylmethyl)pent-4-enyl]butanediamide?
(2S)-2-[(1-aminocyclohexanecarbonyl)amino]-N-[(2S)-2-(naphthalen-1-ylmethyl)pent-4-enyl]butanediamide has a molecular weight of 464.61 g/mol, XLogP of 2.71, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1-aminocyclohexanecarbonyl)amino]-N-[(2S)-2-(naphthalen-1-ylmethyl)pent-4-enyl]butanediamide is sourced from PubChem (CID 11363270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).