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

C25H46N4O4S — CID 21202165

IUPACbutyl N-[1-[2-[(4-aminocyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxo-3-propan-2-ylsulfanylbutan-2-yl]carbamate
SMILESCCCCOC(=O)NC(C(=O)N1CCCC1C(=O)NCC1CCC(N)CC1)C(C)(C)SC(C)C
InChIInChI=1S/C25H46N4O4S/c1-6-7-15-33-24(32)28-21(25(4,5)34-17(2)3)23(31)29-14-8-9-20(29)22(30)27-16-18-10-12-19(26)13-11-18/h17-21H,6-16,26H2,1-5H3,(H,27,30)(H,28,32)
InChIKeyLPVNEMABGCHYSX-UHFFFAOYSA-N
MW498.73 g/mol
LogP3.43
Rot. Bonds11

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

butyl N-[1-[2-[(4-aminocyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxo-3-propan-2-ylsulfanylbutan-2-yl]carbamate (PubChem CID 21202165) has the molecular formula C25H46N4O4S and a molecular weight of 498.73 g/mol. Its IUPAC name is butyl N-[1-[2-[(4-aminocyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxo-3-propan-2-ylsulfanylbutan-2-yl]carbamate.

Molecular Properties

Compound Namebutyl N-[1-[2-[(4-aminocyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxo-3-propan-2-ylsulfanylbutan-2-yl]carbamate
PubChem CID21202165
Molecular FormulaC25H46N4O4S
Molecular Weight498.73 g/mol
Exact Mass498.32
IUPAC Namebutyl N-[1-[2-[(4-aminocyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxo-3-propan-2-ylsulfanylbutan-2-yl]carbamate
SMILESCCCCOC(=O)NC(C(=O)N1CCCC1C(=O)NCC1CCC(N)CC1)C(C)(C)SC(C)C
InChIInChI=1S/C25H46N4O4S/c1-6-7-15-33-24(32)28-21(25(4,5)34-17(2)3)23(31)29-14-8-9-20(29)22(30)27-16-18-10-12-19(26)13-11-18/h17-21H,6-16,26H2,1-5H3,(H,27,30)(H,28,32)
InChIKeyLPVNEMABGCHYSX-UHFFFAOYSA-N
XLogP3.43
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.73
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

bis(propyl N-[(2R)-1-[(2S)-2-[(4-aminocyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxo-3-propan-2-ylsulfanylbutan-2-yl]carbamate);sulfuric acid
CID 169490696
butyl N-[(2S)-1-[(2S)-2-[(4-aminocyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxo-3-propylsulfanylbutan-2-yl]carbamate
CID 70023442
butyl N-[1-[2-[(4-aminocyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-butylsulfanyl-3-methyl-1-oxobutan-2-yl]carbamate
CID 21202141
butyl N-[(2S)-3-butylsulfanyl-1-[(2S)-2-[(4-carbamimidoylcyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 70023467
ethyl N-[1-[2-[(4-aminocyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-cyclopentylsulfanyl-3-methyl-1-oxobutan-2-yl]carbamate
CID 21202174
2-methylpropyl N-[1-[2-[(4-aminocyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-cyclopentylsulfanyl-3-methyl-1-oxobutan-2-yl]carbamate
CID 21202146
propan-2-yl N-[1-[2-[(4-aminocyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-3-(2-methylpropylsulfanyl)-1-oxobutan-2-yl]carbamate
CID 21202108
methyl 1-[(2R)-2-(ethoxycarbonylamino)-3-methyl-3-propan-2-ylsulfanylbutanoyl]pyrrolidine-2-carboxylate
CID 70086645
propyl N-[(2S)-1-[(2S)-2-[(4-carbamimidoylcyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-cyclopentylsulfanyl-3-methyl-1-oxobutan-2-yl]carbamate
CID 70023434
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
ethyl N-[(2S)-1-[(2S)-2-[(4-carbamimidoylcyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-3-(2-methylpropylsulfanyl)-1-oxobutan-2-yl]carbamate
CID 70022610
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

Frequently Asked Questions

What is the IUPAC name of butyl N-[1-[2-[(4-aminocyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxo-3-propan-2-ylsulfanylbutan-2-yl]carbamate?
The IUPAC name of butyl N-[1-[2-[(4-aminocyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxo-3-propan-2-ylsulfanylbutan-2-yl]carbamate (CID 21202165) is butyl N-[1-[2-[(4-aminocyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxo-3-propan-2-ylsulfanylbutan-2-yl]carbamate.
What is the SMILES notation for butyl N-[1-[2-[(4-aminocyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxo-3-propan-2-ylsulfanylbutan-2-yl]carbamate?
The canonical SMILES for butyl N-[1-[2-[(4-aminocyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxo-3-propan-2-ylsulfanylbutan-2-yl]carbamate is CCCCOC(=O)NC(C(=O)N1CCCC1C(=O)NCC1CCC(N)CC1)C(C)(C)SC(C)C.
What is the InChIKey of butyl N-[1-[2-[(4-aminocyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxo-3-propan-2-ylsulfanylbutan-2-yl]carbamate?
The InChIKey is LPVNEMABGCHYSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46N4O4S/c1-6-7-15-33-24(32)28-21(25(4,5)34-17(2)3)23(31)29-14-8-9-20(29)22(30)27-16-18-10-12-19(26)13-11-18/h17-21H,6-16,26H2,1-5H3,(H,27,30)(H,28,32).
What are the key properties of butyl N-[1-[2-[(4-aminocyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxo-3-propan-2-ylsulfanylbutan-2-yl]carbamate?
butyl N-[1-[2-[(4-aminocyclohexyl)methylcarbamoyl]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 3.43, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[1-[2-[(4-aminocyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxo-3-propan-2-ylsulfanylbutan-2-yl]carbamate is sourced from PubChem (CID 21202165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).