(2S)-N'-tert-butyl-N-[1-methoxy-2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanediamide

C27H33N5O6 — CID 144886311

About (2S)-N'-tert-butyl-N-[1-methoxy-2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanediamide

(2S)-N'-tert-butyl-N-[1-methoxy-2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanediamide (PubChem CID 144886311) has the molecular formula C27H33N5O6 and a molecular weight of 523.59 g/mol. Its IUPAC name is (2S)-N'-tert-butyl-N-[1-methoxy-2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanediamide.

Molecular Properties

• Compound Name: (2S)-N'-tert-butyl-N-[1-methoxy-2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanediamide
• PubChem CID: 144886311
• Molecular Formula: C27H33N5O6
• Molecular Weight: 523.59 g/mol
• Exact Mass: 523.24
• IUPAC Name: (2S)-N'-tert-butyl-N-[1-methoxy-2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanediamide
• SMILES: COC(NC(=O)[C@H](CC(=O)NC(C)(C)C)NC(=O)c1cc(C)on1)C(=O)NCc1cccc2ccccc12
• InChI: InChI=1S/C27H33N5O6/c1-16-13-21(32-38-16)24(35)29-20(14-22(33)31-27(2,3)4)23(34)30-26(37-5)25(36)28-15-18-11-8-10-17-9-6-7-12-19(17)18/h6-13,20,26H,14-15H2,1-5H3,(H,28,36)(H,29,35)(H,30,34)(H,31,33)/t20-,26?/m0/s1
• InChIKey: ZDLOUOQPHQZZIB-DQUNLGLBSA-N
• XLogP: 1.94
• TPSA: 151.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.59
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N'-tert-butyl-N-[1-methoxy-2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanediamide?

The IUPAC name of (2S)-N'-tert-butyl-N-[1-methoxy-2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanediamide (CID 144886311) is (2S)-N'-tert-butyl-N-[1-methoxy-2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanediamide.

What is the SMILES notation for (2S)-N'-tert-butyl-N-[1-methoxy-2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanediamide?

The canonical SMILES for (2S)-N'-tert-butyl-N-[1-methoxy-2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanediamide is COC(NC(=O)[C@H](CC(=O)NC(C)(C)C)NC(=O)c1cc(C)on1)C(=O)NCc1cccc2ccccc12.

What is the InChIKey of (2S)-N'-tert-butyl-N-[1-methoxy-2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanediamide?

The InChIKey is ZDLOUOQPHQZZIB-DQUNLGLBSA-N. The full InChI is InChI=1S/C27H33N5O6/c1-16-13-21(32-38-16)24(35)29-20(14-22(33)31-27(2,3)4)23(34)30-26(37-5)25(36)28-15-18-11-8-10-17-9-6-7-12-19(17)18/h6-13,20,26H,14-15H2,1-5H3,(H,28,36)(H,29,35)(H,30,34)(H,31,33)/t20-,26?/m0/s1.

What are the key properties of (2S)-N'-tert-butyl-N-[1-methoxy-2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanediamide?

(2S)-N'-tert-butyl-N-[1-methoxy-2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanediamide has a molecular weight of 523.59 g/mol, XLogP of 1.94, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N'-tert-butyl-N-[1-methoxy-2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanediamide is sourced from PubChem (CID 144886311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).