2-methylpropyl N-[(1S)-2-[(2S,4R)-2-[(1-amino-1,2-dioxohexan-3-yl)carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate

C28H48N4O7 — CID 58605906

About 2-methylpropyl N-[(1S)-2-[(2S,4R)-2-[(1-amino-1,2-dioxohexan-3-yl)carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate

2-methylpropyl N-[(1S)-2-[(2S,4R)-2-[(1-amino-1,2-dioxohexan-3-yl)carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate (PubChem CID 58605906) has the molecular formula C28H48N4O7 and a molecular weight of 552.71 g/mol. Its IUPAC name is 2-methylpropyl N-[(1S)-2-[(2S,4R)-2-[(1-amino-1,2-dioxohexan-3-yl)carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: 2-methylpropyl N-[(1S)-2-[(2S,4R)-2-[(1-amino-1,2-dioxohexan-3-yl)carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate
• PubChem CID: 58605906
• Molecular Formula: C28H48N4O7
• Molecular Weight: 552.71 g/mol
• Exact Mass: 552.35
• IUPAC Name: 2-methylpropyl N-[(1S)-2-[(2S,4R)-2-[(1-amino-1,2-dioxohexan-3-yl)carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate
• SMILES: CCCC(NC(=O)[C@@H]1C[C@@H](OC(C)(C)C)CN1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(N)=O
• InChI: InChI=1S/C28H48N4O7/c1-7-11-20(23(33)24(29)34)30-25(35)21-14-19(39-28(4,5)6)15-32(21)26(36)22(18-12-9-8-10-13-18)31-27(37)38-16-17(2)3/h17-22H,7-16H2,1-6H3,(H2,29,34)(H,30,35)(H,31,37)/t19-,20?,21+,22+/m1/s1
• InChIKey: HXIRZLXCANYKID-ZFYVGVSOSA-N
• XLogP: 2.44
• TPSA: 157.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.71
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[(1S)-2-[(2S,4R)-2-[(1-amino-1,2-dioxohexan-3-yl)carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate?

The IUPAC name of 2-methylpropyl N-[(1S)-2-[(2S,4R)-2-[(1-amino-1,2-dioxohexan-3-yl)carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate (CID 58605906) is 2-methylpropyl N-[(1S)-2-[(2S,4R)-2-[(1-amino-1,2-dioxohexan-3-yl)carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate.

What is the SMILES notation for 2-methylpropyl N-[(1S)-2-[(2S,4R)-2-[(1-amino-1,2-dioxohexan-3-yl)carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate?

The canonical SMILES for 2-methylpropyl N-[(1S)-2-[(2S,4R)-2-[(1-amino-1,2-dioxohexan-3-yl)carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate is CCCC(NC(=O)[C@@H]1C[C@@H](OC(C)(C)C)CN1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(N)=O.

What is the InChIKey of 2-methylpropyl N-[(1S)-2-[(2S,4R)-2-[(1-amino-1,2-dioxohexan-3-yl)carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate?

The InChIKey is HXIRZLXCANYKID-ZFYVGVSOSA-N. The full InChI is InChI=1S/C28H48N4O7/c1-7-11-20(23(33)24(29)34)30-25(35)21-14-19(39-28(4,5)6)15-32(21)26(36)22(18-12-9-8-10-13-18)31-27(37)38-16-17(2)3/h17-22H,7-16H2,1-6H3,(H2,29,34)(H,30,35)(H,31,37)/t19-,20?,21+,22+/m1/s1.

What are the key properties of 2-methylpropyl N-[(1S)-2-[(2S,4R)-2-[(1-amino-1,2-dioxohexan-3-yl)carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate?

2-methylpropyl N-[(1S)-2-[(2S,4R)-2-[(1-amino-1,2-dioxohexan-3-yl)carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate has a molecular weight of 552.71 g/mol, XLogP of 2.44, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl N-[(1S)-2-[(2S,4R)-2-[(1-amino-1,2-dioxohexan-3-yl)carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate is sourced from PubChem (CID 58605906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).