N-[(4S,7S)-7-(methoxymethyl)-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide

C29H46N4O8 — CID 160992702

About N-[(4S,7S)-7-(methoxymethyl)-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide

N-[(4S,7S)-7-(methoxymethyl)-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide (PubChem CID 160992702) has the molecular formula C29H46N4O8 and a molecular weight of 578.71 g/mol. Its IUPAC name is N-[(4S,7S)-7-(methoxymethyl)-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(4S,7S)-7-(methoxymethyl)-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• PubChem CID: 160992702
• Molecular Formula: C29H46N4O8
• Molecular Weight: 578.71 g/mol
• Exact Mass: 578.33
• IUPAC Name: N-[(4S,7S)-7-(methoxymethyl)-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• SMILES: COC[C@H](CC(=O)[C@H](CC(C)C)NC(=O)c1cc(CN2CCOCC2)on1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
• InChI: InChI=1S/C29H46N4O8/c1-18(2)11-22(30-28(37)24-14-21(41-32-24)15-33-7-9-39-10-8-33)25(34)13-20(16-38-6)27(36)31-23(12-19(3)4)26(35)29(5)17-40-29/h14,18-20,22-23H,7-13,15-17H2,1-6H3,(H,30,37)(H,31,36)/t20-,22-,23-,29+/m0/s1
• InChIKey: UUZMMSMCIZNKKH-ZEVUTTJKSA-N
• XLogP: 1.76
• TPSA: 152.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.71
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(4S,7S)-7-(methoxymethyl)-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide?

The IUPAC name of N-[(4S,7S)-7-(methoxymethyl)-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide (CID 160992702) is N-[(4S,7S)-7-(methoxymethyl)-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide.

What is the SMILES notation for N-[(4S,7S)-7-(methoxymethyl)-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide?

The canonical SMILES for N-[(4S,7S)-7-(methoxymethyl)-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide is COC[C@H](CC(=O)[C@H](CC(C)C)NC(=O)c1cc(CN2CCOCC2)on1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1.

What is the InChIKey of N-[(4S,7S)-7-(methoxymethyl)-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide?

The InChIKey is UUZMMSMCIZNKKH-ZEVUTTJKSA-N. The full InChI is InChI=1S/C29H46N4O8/c1-18(2)11-22(30-28(37)24-14-21(41-32-24)15-33-7-9-39-10-8-33)25(34)13-20(16-38-6)27(36)31-23(12-19(3)4)26(35)29(5)17-40-29/h14,18-20,22-23H,7-13,15-17H2,1-6H3,(H,30,37)(H,31,36)/t20-,22-,23-,29+/m0/s1.

What are the key properties of N-[(4S,7S)-7-(methoxymethyl)-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide?

N-[(4S,7S)-7-(methoxymethyl)-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide has a molecular weight of 578.71 g/mol, XLogP of 1.76, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4S,7S)-7-(methoxymethyl)-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 160992702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).