butyl N-[(2S)-1-[(2S)-2-[(4-aminocyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxo-3-propylsulfanylbutan-2-yl]carbamate

About butyl N-[(2S)-1-[(2S)-2-[(4-aminocyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxo-3-propylsulfanylbutan-2-yl]carbamate

butyl N-[(2S)-1-[(2S)-2-[(4-aminocyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxo-3-propylsulfanylbutan-2-yl]carbamate (PubChem CID 70023442) has the molecular formula C25H46N4O4S and a molecular weight of 498.73 g/mol. Its IUPAC name is butyl N-[(2S)-1-[(2S)-2-[(4-aminocyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxo-3-propylsulfanylbutan-2-yl]carbamate.

Molecular Properties

Compound Name	butyl N-[(2S)-1-[(2S)-2-[(4-aminocyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxo-3-propylsulfanylbutan-2-yl]carbamate
PubChem CID	70023442
Molecular Formula	C25H46N4O4S
Molecular Weight	498.73 g/mol
Exact Mass	498.32
IUPAC Name	butyl N-[(2S)-1-[(2S)-2-[(4-aminocyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxo-3-propylsulfanylbutan-2-yl]carbamate
SMILES	CCCCOC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCC1CCC(N)CC1)C(C)(C)SCCC
InChI	InChI=1S/C25H46N4O4S/c1-5-7-15-33-24(32)28-21(25(3,4)34-16-6-2)23(31)29-14-8-9-20(29)22(30)27-17-18-10-12-19(26)13-11-18/h18-21H,5-17,26H2,1-4H3,(H,27,30)(H,28,32)/t18?,19?,20-,21-/m0/s1
InChIKey	JLSBSUCSDPMXCY-JSRAGOMMSA-N
XLogP	3.43
TPSA	113.76 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	12
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 butyl N-[(2S)-1-[(2S)-2-[(4-aminocyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxo-3-propylsulfanylbutan-2-yl]carbamate?

The IUPAC name of butyl N-[(2S)-1-[(2S)-2-[(4-aminocyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxo-3-propylsulfanylbutan-2-yl]carbamate (CID 70023442) is butyl N-[(2S)-1-[(2S)-2-[(4-aminocyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxo-3-propylsulfanylbutan-2-yl]carbamate.

What is the SMILES notation for butyl N-[(2S)-1-[(2S)-2-[(4-aminocyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxo-3-propylsulfanylbutan-2-yl]carbamate?

The canonical SMILES for butyl N-[(2S)-1-[(2S)-2-[(4-aminocyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxo-3-propylsulfanylbutan-2-yl]carbamate is CCCCOC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCC1CCC(N)CC1)C(C)(C)SCCC.

What is the InChIKey of butyl N-[(2S)-1-[(2S)-2-[(4-aminocyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxo-3-propylsulfanylbutan-2-yl]carbamate?

The InChIKey is JLSBSUCSDPMXCY-JSRAGOMMSA-N. The full InChI is InChI=1S/C25H46N4O4S/c1-5-7-15-33-24(32)28-21(25(3,4)34-16-6-2)23(31)29-14-8-9-20(29)22(30)27-17-18-10-12-19(26)13-11-18/h18-21H,5-17,26H2,1-4H3,(H,27,30)(H,28,32)/t18?,19?,20-,21-/m0/s1.

What are the key properties of butyl N-[(2S)-1-[(2S)-2-[(4-aminocyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxo-3-propylsulfanylbutan-2-yl]carbamate?

butyl N-[(2S)-1-[(2S)-2-[(4-aminocyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxo-3-propylsulfanylbutan-2-yl]carbamate has a molecular weight of 498.73 g/mol, XLogP of 3.43, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for butyl N-[(2S)-1-[(2S)-2-[(4-aminocyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxo-3-propylsulfanylbutan-2-yl]carbamate is sourced from PubChem (CID 70023442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).