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

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

propan-2-yl N-[(2S)-1-[(2S,4R)-4-amino-2-(cyclohexylmethylcarbamoyl)pyrrolidin-1-yl]-3-butylsulfanyl-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 70023651) has the molecular formula C25H46N4O4S and a molecular weight of 498.73 g/mol. Its IUPAC name is propan-2-yl N-[(2S)-1-[(2S,4R)-4-amino-2-(cyclohexylmethylcarbamoyl)pyrrolidin-1-yl]-3-butylsulfanyl-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Name	propan-2-yl N-[(2S)-1-[(2S,4R)-4-amino-2-(cyclohexylmethylcarbamoyl)pyrrolidin-1-yl]-3-butylsulfanyl-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID	70023651
Molecular Formula	C25H46N4O4S
Molecular Weight	498.73 g/mol
Exact Mass	498.32
IUPAC Name	propan-2-yl N-[(2S)-1-[(2S,4R)-4-amino-2-(cyclohexylmethylcarbamoyl)pyrrolidin-1-yl]-3-butylsulfanyl-3-methyl-1-oxobutan-2-yl]carbamate
SMILES	CCCCSC(C)(C)[C@@H](NC(=O)OC(C)C)C(=O)N1C[C@H](N)C[C@H]1C(=O)NCC1CCCCC1
InChI	InChI=1S/C25H46N4O4S/c1-6-7-13-34-25(4,5)21(28-24(32)33-17(2)3)23(31)29-16-19(26)14-20(29)22(30)27-15-18-11-9-8-10-12-18/h17-21H,6-16,26H2,1-5H3,(H,27,30)(H,28,32)/t19-,20+,21+/m1/s1
InChIKey	ZXKONIVNZCLPLR-HKBOAZHASA-N
XLogP	3.43
TPSA	113.76 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	11
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.73
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of propan-2-yl N-[(2S)-1-[(2S,4R)-4-amino-2-(cyclohexylmethylcarbamoyl)pyrrolidin-1-yl]-3-butylsulfanyl-3-methyl-1-oxobutan-2-yl]carbamate (CID 70023651) is propan-2-yl N-[(2S)-1-[(2S,4R)-4-amino-2-(cyclohexylmethylcarbamoyl)pyrrolidin-1-yl]-3-butylsulfanyl-3-methyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for propan-2-yl N-[(2S)-1-[(2S,4R)-4-amino-2-(cyclohexylmethylcarbamoyl)pyrrolidin-1-yl]-3-butylsulfanyl-3-methyl-1-oxobutan-2-yl]carbamate is CCCCSC(C)(C)[C@@H](NC(=O)OC(C)C)C(=O)N1C[C@H](N)C[C@H]1C(=O)NCC1CCCCC1.

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

The InChIKey is ZXKONIVNZCLPLR-HKBOAZHASA-N. The full InChI is InChI=1S/C25H46N4O4S/c1-6-7-13-34-25(4,5)21(28-24(32)33-17(2)3)23(31)29-16-19(26)14-20(29)22(30)27-15-18-11-9-8-10-12-18/h17-21H,6-16,26H2,1-5H3,(H,27,30)(H,28,32)/t19-,20+,21+/m1/s1.

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

propan-2-yl N-[(2S)-1-[(2S,4R)-4-amino-2-(cyclohexylmethylcarbamoyl)pyrrolidin-1-yl]-3-butylsulfanyl-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 498.73 g/mol, XLogP of 3.43, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl N-[(2S)-1-[(2S,4R)-4-amino-2-(cyclohexylmethylcarbamoyl)pyrrolidin-1-yl]-3-butylsulfanyl-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 70023651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).