2-methylpropyl N-[(2S)-1-[(2S,4R)-4-amino-2-(cyclohexylmethylcarbamoyl)pyrrolidin-1-yl]-3-methyl-1-oxo-3-propan-2-ylsulfanylbutan-2-yl]carbamate

C25H46N4O4S — CID 70023441

About 2-methylpropyl N-[(2S)-1-[(2S,4R)-4-amino-2-(cyclohexylmethylcarbamoyl)pyrrolidin-1-yl]-3-methyl-1-oxo-3-propan-2-ylsulfanylbutan-2-yl]carbamate

2-methylpropyl N-[(2S)-1-[(2S,4R)-4-amino-2-(cyclohexylmethylcarbamoyl)pyrrolidin-1-yl]-3-methyl-1-oxo-3-propan-2-ylsulfanylbutan-2-yl]carbamate (PubChem CID 70023441) has the molecular formula C25H46N4O4S and a molecular weight of 498.73 g/mol. Its IUPAC name is 2-methylpropyl N-[(2S)-1-[(2S,4R)-4-amino-2-(cyclohexylmethylcarbamoyl)pyrrolidin-1-yl]-3-methyl-1-oxo-3-propan-2-ylsulfanylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: 2-methylpropyl N-[(2S)-1-[(2S,4R)-4-amino-2-(cyclohexylmethylcarbamoyl)pyrrolidin-1-yl]-3-methyl-1-oxo-3-propan-2-ylsulfanylbutan-2-yl]carbamate
• PubChem CID: 70023441
• Molecular Formula: C25H46N4O4S
• Molecular Weight: 498.73 g/mol
• Exact Mass: 498.32
• IUPAC Name: 2-methylpropyl N-[(2S)-1-[(2S,4R)-4-amino-2-(cyclohexylmethylcarbamoyl)pyrrolidin-1-yl]-3-methyl-1-oxo-3-propan-2-ylsulfanylbutan-2-yl]carbamate
• SMILES: CC(C)COC(=O)N[C@@H](C(=O)N1C[C@H](N)C[C@H]1C(=O)NCC1CCCCC1)C(C)(C)SC(C)C
• InChI: InChI=1S/C25H46N4O4S/c1-16(2)15-33-24(32)28-21(25(5,6)34-17(3)4)23(31)29-14-19(26)12-20(29)22(30)27-13-18-10-8-7-9-11-18/h16-21H,7-15,26H2,1-6H3,(H,27,30)(H,28,32)/t19-,20+,21+/m1/s1
• InChIKey: GPSHOSURBQOGMN-HKBOAZHASA-N
• XLogP: 3.28
• TPSA: 113.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.73
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[(2S)-1-[(2S,4R)-4-amino-2-(cyclohexylmethylcarbamoyl)pyrrolidin-1-yl]-3-methyl-1-oxo-3-propan-2-ylsulfanylbutan-2-yl]carbamate?

The IUPAC name of 2-methylpropyl N-[(2S)-1-[(2S,4R)-4-amino-2-(cyclohexylmethylcarbamoyl)pyrrolidin-1-yl]-3-methyl-1-oxo-3-propan-2-ylsulfanylbutan-2-yl]carbamate (CID 70023441) is 2-methylpropyl N-[(2S)-1-[(2S,4R)-4-amino-2-(cyclohexylmethylcarbamoyl)pyrrolidin-1-yl]-3-methyl-1-oxo-3-propan-2-ylsulfanylbutan-2-yl]carbamate.

What is the SMILES notation for 2-methylpropyl N-[(2S)-1-[(2S,4R)-4-amino-2-(cyclohexylmethylcarbamoyl)pyrrolidin-1-yl]-3-methyl-1-oxo-3-propan-2-ylsulfanylbutan-2-yl]carbamate?

The canonical SMILES for 2-methylpropyl N-[(2S)-1-[(2S,4R)-4-amino-2-(cyclohexylmethylcarbamoyl)pyrrolidin-1-yl]-3-methyl-1-oxo-3-propan-2-ylsulfanylbutan-2-yl]carbamate is CC(C)COC(=O)N[C@@H](C(=O)N1C[C@H](N)C[C@H]1C(=O)NCC1CCCCC1)C(C)(C)SC(C)C.

What is the InChIKey of 2-methylpropyl N-[(2S)-1-[(2S,4R)-4-amino-2-(cyclohexylmethylcarbamoyl)pyrrolidin-1-yl]-3-methyl-1-oxo-3-propan-2-ylsulfanylbutan-2-yl]carbamate?

The InChIKey is GPSHOSURBQOGMN-HKBOAZHASA-N. The full InChI is InChI=1S/C25H46N4O4S/c1-16(2)15-33-24(32)28-21(25(5,6)34-17(3)4)23(31)29-14-19(26)12-20(29)22(30)27-13-18-10-8-7-9-11-18/h16-21H,7-15,26H2,1-6H3,(H,27,30)(H,28,32)/t19-,20+,21+/m1/s1.

What are the key properties of 2-methylpropyl N-[(2S)-1-[(2S,4R)-4-amino-2-(cyclohexylmethylcarbamoyl)pyrrolidin-1-yl]-3-methyl-1-oxo-3-propan-2-ylsulfanylbutan-2-yl]carbamate?

2-methylpropyl N-[(2S)-1-[(2S,4R)-4-amino-2-(cyclohexylmethylcarbamoyl)pyrrolidin-1-yl]-3-methyl-1-oxo-3-propan-2-ylsulfanylbutan-2-yl]carbamate has a molecular weight of 498.73 g/mol, XLogP of 3.28, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl N-[(2S)-1-[(2S,4R)-4-amino-2-(cyclohexylmethylcarbamoyl)pyrrolidin-1-yl]-3-methyl-1-oxo-3-propan-2-ylsulfanylbutan-2-yl]carbamate is sourced from PubChem (CID 70023441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).