N-[(3S,6R)-6-benzyl-7-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-4,7-dioxoheptan-3-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide

C32H44N4O7 — CID 160992701

About N-[(3S,6R)-6-benzyl-7-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-4,7-dioxoheptan-3-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide

N-[(3S,6R)-6-benzyl-7-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-4,7-dioxoheptan-3-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide (PubChem CID 160992701) has the molecular formula C32H44N4O7 and a molecular weight of 596.73 g/mol. Its IUPAC name is N-[(3S,6R)-6-benzyl-7-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-4,7-dioxoheptan-3-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(3S,6R)-6-benzyl-7-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-4,7-dioxoheptan-3-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• PubChem CID: 160992701
• Molecular Formula: C32H44N4O7
• Molecular Weight: 596.73 g/mol
• Exact Mass: 596.32
• IUPAC Name: N-[(3S,6R)-6-benzyl-7-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-4,7-dioxoheptan-3-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• SMILES: CC[C@H](NC(=O)c1cc(CN2CCOCC2)on1)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
• InChI: InChI=1S/C32H44N4O7/c1-5-25(33-31(40)27-18-24(43-35-27)19-36-11-13-41-14-12-36)28(37)17-23(16-22-9-7-6-8-10-22)30(39)34-26(15-21(2)3)29(38)32(4)20-42-32/h6-10,18,21,23,25-26H,5,11-17,19-20H2,1-4H3,(H,33,40)(H,34,39)/t23-,25+,26+,32-/m1/s1
• InChIKey: ALBLCYODBXIPSD-YZONCWGNSA-N
• XLogP: 2.72
• TPSA: 143.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.73
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3S,6R)-6-benzyl-7-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-4,7-dioxoheptan-3-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide?

The IUPAC name of N-[(3S,6R)-6-benzyl-7-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-4,7-dioxoheptan-3-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide (CID 160992701) is N-[(3S,6R)-6-benzyl-7-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-4,7-dioxoheptan-3-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide.

What is the SMILES notation for N-[(3S,6R)-6-benzyl-7-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-4,7-dioxoheptan-3-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide?

The canonical SMILES for N-[(3S,6R)-6-benzyl-7-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-4,7-dioxoheptan-3-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide is CC[C@H](NC(=O)c1cc(CN2CCOCC2)on1)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1.

What is the InChIKey of N-[(3S,6R)-6-benzyl-7-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-4,7-dioxoheptan-3-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide?

The InChIKey is ALBLCYODBXIPSD-YZONCWGNSA-N. The full InChI is InChI=1S/C32H44N4O7/c1-5-25(33-31(40)27-18-24(43-35-27)19-36-11-13-41-14-12-36)28(37)17-23(16-22-9-7-6-8-10-22)30(39)34-26(15-21(2)3)29(38)32(4)20-42-32/h6-10,18,21,23,25-26H,5,11-17,19-20H2,1-4H3,(H,33,40)(H,34,39)/t23-,25+,26+,32-/m1/s1.

What are the key properties of N-[(3S,6R)-6-benzyl-7-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-4,7-dioxoheptan-3-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide?

N-[(3S,6R)-6-benzyl-7-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-4,7-dioxoheptan-3-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide has a molecular weight of 596.73 g/mol, XLogP of 2.72, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,6R)-6-benzyl-7-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-4,7-dioxoheptan-3-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 160992701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).