(2S)-N'-tert-butyl-2-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]-N-[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]butanediamide

C29H36N4O5 — CID 158391459

About (2S)-N'-tert-butyl-2-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]-N-[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]butanediamide

(2S)-N'-tert-butyl-2-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]-N-[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]butanediamide (PubChem CID 158391459) has the molecular formula C29H36N4O5 and a molecular weight of 520.63 g/mol. Its IUPAC name is (2S)-N'-tert-butyl-2-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]-N-[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]butanediamide.

Molecular Properties

• Compound Name: (2S)-N'-tert-butyl-2-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]-N-[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]butanediamide
• PubChem CID: 158391459
• Molecular Formula: C29H36N4O5
• Molecular Weight: 520.63 g/mol
• Exact Mass: 520.27
• IUPAC Name: (2S)-N'-tert-butyl-2-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]-N-[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]butanediamide
• SMILES: Cc1cc(C(=O)C[C@@H](CC(=O)NC(C)(C)C)C(=O)N[C@@H](C)CC(=O)NCc2cccc3ccccc23)no1
• InChI: InChI=1S/C29H36N4O5/c1-18(13-26(35)30-17-21-11-8-10-20-9-6-7-12-23(20)21)31-28(37)22(16-27(36)32-29(3,4)5)15-25(34)24-14-19(2)38-33-24/h6-12,14,18,22H,13,15-17H2,1-5H3,(H,30,35)(H,31,37)(H,32,36)/t18-,22-/m0/s1
• InChIKey: WIOXIJCXAWCPKE-AVRDEDQJSA-N
• XLogP: 3.84
• TPSA: 130.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.63
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-N'-tert-butyl-2-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]-N-[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]butanediamide?

The IUPAC name of (2S)-N'-tert-butyl-2-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]-N-[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]butanediamide (CID 158391459) is (2S)-N'-tert-butyl-2-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]-N-[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]butanediamide.

What is the SMILES notation for (2S)-N'-tert-butyl-2-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]-N-[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]butanediamide?

The canonical SMILES for (2S)-N'-tert-butyl-2-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]-N-[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]butanediamide is Cc1cc(C(=O)C[C@@H](CC(=O)NC(C)(C)C)C(=O)N[C@@H](C)CC(=O)NCc2cccc3ccccc23)no1.

What is the InChIKey of (2S)-N'-tert-butyl-2-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]-N-[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]butanediamide?

The InChIKey is WIOXIJCXAWCPKE-AVRDEDQJSA-N. The full InChI is InChI=1S/C29H36N4O5/c1-18(13-26(35)30-17-21-11-8-10-20-9-6-7-12-23(20)21)31-28(37)22(16-27(36)32-29(3,4)5)15-25(34)24-14-19(2)38-33-24/h6-12,14,18,22H,13,15-17H2,1-5H3,(H,30,35)(H,31,37)(H,32,36)/t18-,22-/m0/s1.

What are the key properties of (2S)-N'-tert-butyl-2-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]-N-[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]butanediamide?

(2S)-N'-tert-butyl-2-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]-N-[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]butanediamide has a molecular weight of 520.63 g/mol, XLogP of 3.84, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N'-tert-butyl-2-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]-N-[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]butanediamide is sourced from PubChem (CID 158391459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).