N-[(2S,5R)-5-benzyl-1-methoxy-6-[[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-3,6-dioxohexan-2-yl]-5-(methoxymethyl)-1,2-oxazole-3-carboxamide

C30H41N3O7 — CID 159429864

About N-[(2S,5R)-5-benzyl-1-methoxy-6-[[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-3,6-dioxohexan-2-yl]-5-(methoxymethyl)-1,2-oxazole-3-carboxamide

N-[(2S,5R)-5-benzyl-1-methoxy-6-[[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-3,6-dioxohexan-2-yl]-5-(methoxymethyl)-1,2-oxazole-3-carboxamide (PubChem CID 159429864) has the molecular formula C30H41N3O7 and a molecular weight of 555.67 g/mol. Its IUPAC name is N-[(2S,5R)-5-benzyl-1-methoxy-6-[[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-3,6-dioxohexan-2-yl]-5-(methoxymethyl)-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S,5R)-5-benzyl-1-methoxy-6-[[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-3,6-dioxohexan-2-yl]-5-(methoxymethyl)-1,2-oxazole-3-carboxamide
• PubChem CID: 159429864
• Molecular Formula: C30H41N3O7
• Molecular Weight: 555.67 g/mol
• Exact Mass: 555.29
• IUPAC Name: N-[(2S,5R)-5-benzyl-1-methoxy-6-[[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-3,6-dioxohexan-2-yl]-5-(methoxymethyl)-1,2-oxazole-3-carboxamide
• SMILES: COCc1cc(C(=O)N[C@@H](COC)C(=O)C[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)C2(C)CC2)no1
• InChI: InChI=1S/C30H41N3O7/c1-19(2)13-23(27(35)30(3)11-12-30)31-28(36)21(14-20-9-7-6-8-10-20)15-26(34)25(18-39-5)32-29(37)24-16-22(17-38-4)40-33-24/h6-10,16,19,21,23,25H,11-15,17-18H2,1-5H3,(H,31,36)(H,32,37)/t21-,23+,25+/m1/s1
• InChIKey: IIIQBQVDKIVIGE-VTZPFEBOSA-N
• XLogP: 3.28
• TPSA: 136.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.67
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(2S,5R)-5-benzyl-1-methoxy-6-[[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-3,6-dioxohexan-2-yl]-5-(methoxymethyl)-1,2-oxazole-3-carboxamide?

The IUPAC name of N-[(2S,5R)-5-benzyl-1-methoxy-6-[[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-3,6-dioxohexan-2-yl]-5-(methoxymethyl)-1,2-oxazole-3-carboxamide (CID 159429864) is N-[(2S,5R)-5-benzyl-1-methoxy-6-[[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-3,6-dioxohexan-2-yl]-5-(methoxymethyl)-1,2-oxazole-3-carboxamide.

What is the SMILES notation for N-[(2S,5R)-5-benzyl-1-methoxy-6-[[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-3,6-dioxohexan-2-yl]-5-(methoxymethyl)-1,2-oxazole-3-carboxamide?

The canonical SMILES for N-[(2S,5R)-5-benzyl-1-methoxy-6-[[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-3,6-dioxohexan-2-yl]-5-(methoxymethyl)-1,2-oxazole-3-carboxamide is COCc1cc(C(=O)N[C@@H](COC)C(=O)C[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)C2(C)CC2)no1.

What is the InChIKey of N-[(2S,5R)-5-benzyl-1-methoxy-6-[[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-3,6-dioxohexan-2-yl]-5-(methoxymethyl)-1,2-oxazole-3-carboxamide?

The InChIKey is IIIQBQVDKIVIGE-VTZPFEBOSA-N. The full InChI is InChI=1S/C30H41N3O7/c1-19(2)13-23(27(35)30(3)11-12-30)31-28(36)21(14-20-9-7-6-8-10-20)15-26(34)25(18-39-5)32-29(37)24-16-22(17-38-4)40-33-24/h6-10,16,19,21,23,25H,11-15,17-18H2,1-5H3,(H,31,36)(H,32,37)/t21-,23+,25+/m1/s1.

What are the key properties of N-[(2S,5R)-5-benzyl-1-methoxy-6-[[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-3,6-dioxohexan-2-yl]-5-(methoxymethyl)-1,2-oxazole-3-carboxamide?

N-[(2S,5R)-5-benzyl-1-methoxy-6-[[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-3,6-dioxohexan-2-yl]-5-(methoxymethyl)-1,2-oxazole-3-carboxamide has a molecular weight of 555.67 g/mol, XLogP of 3.28, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,5R)-5-benzyl-1-methoxy-6-[[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-3,6-dioxohexan-2-yl]-5-(methoxymethyl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 159429864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).