butyl N-[1-[2-[(4-aminocyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-butylsulfanyl-3-methyl-1-oxobutan-2-yl]carbamate

C26H48N4O4S — CID 21202141

IUPACbutyl N-[1-[2-[(4-aminocyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-butylsulfanyl-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCCCOC(=O)NC(C(=O)N1CCCC1C(=O)NCC1CCC(N)CC1)C(C)(C)SCCCC
InChIInChI=1S/C26H48N4O4S/c1-5-7-16-34-25(33)29-22(26(3,4)35-17-8-6-2)24(32)30-15-9-10-21(30)23(31)28-18-19-11-13-20(27)14-12-19/h19-22H,5-18,27H2,1-4H3,(H,28,31)(H,29,33)
InChIKeyUKVNWIBPJPUSOC-UHFFFAOYSA-N
MW512.76 g/mol
LogP3.82
Rot. Bonds13

About butyl N-[1-[2-[(4-aminocyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-butylsulfanyl-3-methyl-1-oxobutan-2-yl]carbamate

butyl N-[1-[2-[(4-aminocyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-butylsulfanyl-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 21202141) has the molecular formula C26H48N4O4S and a molecular weight of 512.76 g/mol. Its IUPAC name is butyl N-[1-[2-[(4-aminocyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-butylsulfanyl-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebutyl N-[1-[2-[(4-aminocyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-butylsulfanyl-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID21202141
Molecular FormulaC26H48N4O4S
Molecular Weight512.76 g/mol
Exact Mass512.34
IUPAC Namebutyl N-[1-[2-[(4-aminocyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-butylsulfanyl-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCCCOC(=O)NC(C(=O)N1CCCC1C(=O)NCC1CCC(N)CC1)C(C)(C)SCCCC
InChIInChI=1S/C26H48N4O4S/c1-5-7-16-34-25(33)29-22(26(3,4)35-17-8-6-2)24(32)30-15-9-10-21(30)23(31)28-18-19-11-13-20(27)14-12-19/h19-22H,5-18,27H2,1-4H3,(H,28,31)(H,29,33)
InChIKeyUKVNWIBPJPUSOC-UHFFFAOYSA-N
XLogP3.82
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.76
LogP ≤ 53.82
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

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-methyl-1-oxo-3-propan-2-ylsulfanylbutan-2-yl]carbamate
CID 21202165
butyl N-[(2S)-3-butylsulfanyl-1-[(2S)-2-[(4-carbamimidoylcyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 70023467
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
propan-2-yl N-[1-[2-[(4-aminocyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-3-(2-methylpropylsulfanyl)-1-oxobutan-2-yl]carbamate
CID 21202108
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-[(2S)-1-[(2S,4R)-4-amino-2-(cyclohexylmethylcarbamoyl)pyrrolidin-1-yl]-3-butylsulfanyl-3-methyl-1-oxobutan-2-yl]carbamate
CID 70023651
propyl N-[(2S)-1-[(2S)-2-[(4-carbamimidoylcyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-cyclopentylsulfanyl-3-methyl-1-oxobutan-2-yl]carbamate
CID 70023434
ethyl N-[(2S)-1-[(2S)-2-[(4-carbamimidoylcyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-3-(2-methylpropylsulfanyl)-1-oxobutan-2-yl]carbamate
CID 70022610
ethyl N-[(2S)-1-[(2S,4R)-4-amino-2-(cyclohexylmethylcarbamoyl)pyrrolidin-1-yl]-3-methyl-1-oxo-3-propylsulfanylbutan-2-yl]carbamate
CID 70023843
methyl (2S)-1-[(2R)-2-(ethoxycarbonylamino)-3-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylbutanoyl]pyrrolidine-2-carboxylate
CID 57276493

Frequently Asked Questions

What is the IUPAC name of butyl N-[1-[2-[(4-aminocyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-butylsulfanyl-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of butyl N-[1-[2-[(4-aminocyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-butylsulfanyl-3-methyl-1-oxobutan-2-yl]carbamate (CID 21202141) is butyl N-[1-[2-[(4-aminocyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-butylsulfanyl-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for butyl N-[1-[2-[(4-aminocyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-butylsulfanyl-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for butyl N-[1-[2-[(4-aminocyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-butylsulfanyl-3-methyl-1-oxobutan-2-yl]carbamate is CCCCOC(=O)NC(C(=O)N1CCCC1C(=O)NCC1CCC(N)CC1)C(C)(C)SCCCC.
What is the InChIKey of butyl N-[1-[2-[(4-aminocyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-butylsulfanyl-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is UKVNWIBPJPUSOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48N4O4S/c1-5-7-16-34-25(33)29-22(26(3,4)35-17-8-6-2)24(32)30-15-9-10-21(30)23(31)28-18-19-11-13-20(27)14-12-19/h19-22H,5-18,27H2,1-4H3,(H,28,31)(H,29,33).
What are the key properties of butyl N-[1-[2-[(4-aminocyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-butylsulfanyl-3-methyl-1-oxobutan-2-yl]carbamate?
butyl N-[1-[2-[(4-aminocyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-butylsulfanyl-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 512.76 g/mol, XLogP of 3.82, 13 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-butylsulfanyl-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 21202141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).