[2-(butylamino)-1-[(1S,2R)-2-[[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]cyclopentyl]-2-oxoethyl] methanesulfonate

C24H45N3O7S — CID 90077136

IUPAC[2-(butylamino)-1-[(1S,2R)-2-[[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]cyclopentyl]-2-oxoethyl] methanesulfonate
SMILESCCCCNC(=O)C(OS(C)(=O)=O)[C@H]1CCC[C@H]1CNC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C24H45N3O7S/c1-9-10-14-25-20(28)18(34-35(8,31)32)17-13-11-12-16(17)15-26-21(29)19(23(2,3)4)27-22(30)33-24(5,6)7/h16-19H,9-15H2,1-8H3,(H,25,28)(H,26,29)(H,27,30)/t16-,17-,18?,19+/m0/s1
InChIKeySPOKGPHLKLFYAV-WCWDUMNBSA-N
MW519.71 g/mol
LogP2.72
Rot. Bonds11

About [2-(butylamino)-1-[(1S,2R)-2-[[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]cyclopentyl]-2-oxoethyl] methanesulfonate

[2-(butylamino)-1-[(1S,2R)-2-[[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]cyclopentyl]-2-oxoethyl] methanesulfonate (PubChem CID 90077136) has the molecular formula C24H45N3O7S and a molecular weight of 519.71 g/mol. Its IUPAC name is [2-(butylamino)-1-[(1S,2R)-2-[[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]cyclopentyl]-2-oxoethyl] methanesulfonate.

Molecular Properties

Compound Name[2-(butylamino)-1-[(1S,2R)-2-[[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]cyclopentyl]-2-oxoethyl] methanesulfonate
PubChem CID90077136
Molecular FormulaC24H45N3O7S
Molecular Weight519.71 g/mol
Exact Mass519.30
IUPAC Name[2-(butylamino)-1-[(1S,2R)-2-[[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]cyclopentyl]-2-oxoethyl] methanesulfonate
SMILESCCCCNC(=O)C(OS(C)(=O)=O)[C@H]1CCC[C@H]1CNC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C24H45N3O7S/c1-9-10-14-25-20(28)18(34-35(8,31)32)17-13-11-12-16(17)15-26-21(29)19(23(2,3)4)27-22(30)33-24(5,6)7/h16-19H,9-15H2,1-8H3,(H,25,28)(H,26,29)(H,27,30)/t16-,17-,18?,19+/m0/s1
InChIKeySPOKGPHLKLFYAV-WCWDUMNBSA-N
XLogP2.72
TPSA139.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.71
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [2-(butylamino)-1-[(1S,2R)-2-[[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]cyclopentyl]-2-oxoethyl] methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[1-(butylamino)-1-oxopropan-2-yl]carbamate
CID 10824212
tert-butyl N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 11112477
tert-butyl N-butylcarbamate;methane
CID 153346289
tert-butyl N-[1-(butylamino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 89203370
tert-butyl N-[(1S)-2-[3-[(1R,2S)-2-hydroxycyclopentyl]propylamino]-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 100747329
tert-butyl N-[(2-bromocyclopentyl)methyl]carbamate
CID 114313805
tert-butyl N-[[2-[(2-methyl-2-methylsulfonylpropyl)amino]cyclopentyl]methyl]carbamate
CID 103724687
tert-butyl N-[1-cyclopropyl-2-(hexylamino)ethyl]carbamate
CID 107243932
(1R,2S,5R)-1-amino-5-(2-boronoethyl)-2-[[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 164549385
tert-butyl N-(cyclobutylmethyl)carbamate
CID 23087339
tert-butyl N-[[2-(1-cyclopentylethylamino)cyclopentyl]methyl]carbamate
CID 103695804
tert-butyl N-[1-[[2-(butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-cyclobutylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18023590

Frequently Asked Questions

What is the IUPAC name of [2-(butylamino)-1-[(1S,2R)-2-[[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]cyclopentyl]-2-oxoethyl] methanesulfonate?
The IUPAC name of [2-(butylamino)-1-[(1S,2R)-2-[[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]cyclopentyl]-2-oxoethyl] methanesulfonate (CID 90077136) is [2-(butylamino)-1-[(1S,2R)-2-[[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]cyclopentyl]-2-oxoethyl] methanesulfonate.
What is the SMILES notation for [2-(butylamino)-1-[(1S,2R)-2-[[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]cyclopentyl]-2-oxoethyl] methanesulfonate?
The canonical SMILES for [2-(butylamino)-1-[(1S,2R)-2-[[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]cyclopentyl]-2-oxoethyl] methanesulfonate is CCCCNC(=O)C(OS(C)(=O)=O)[C@H]1CCC[C@H]1CNC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C.
What is the InChIKey of [2-(butylamino)-1-[(1S,2R)-2-[[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]cyclopentyl]-2-oxoethyl] methanesulfonate?
The InChIKey is SPOKGPHLKLFYAV-WCWDUMNBSA-N. The full InChI is InChI=1S/C24H45N3O7S/c1-9-10-14-25-20(28)18(34-35(8,31)32)17-13-11-12-16(17)15-26-21(29)19(23(2,3)4)27-22(30)33-24(5,6)7/h16-19H,9-15H2,1-8H3,(H,25,28)(H,26,29)(H,27,30)/t16-,17-,18?,19+/m0/s1.
What are the key properties of [2-(butylamino)-1-[(1S,2R)-2-[[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]cyclopentyl]-2-oxoethyl] methanesulfonate?
[2-(butylamino)-1-[(1S,2R)-2-[[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]cyclopentyl]-2-oxoethyl] methanesulfonate has a molecular weight of 519.71 g/mol, XLogP of 2.72, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(butylamino)-1-[(1S,2R)-2-[[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]cyclopentyl]-2-oxoethyl] methanesulfonate is sourced from PubChem (CID 90077136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).