[4-cyclopropyl-3-[[(2S,3R)-1-[(2S)-3,3-dimethyl-2-[[1-(2-methylsulfanylethyl)cyclohexyl]carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carbonyl]amino]-1-hydroxy-2-oxobutyl]azanium

C31H56N5O5S+ — CID 143105753

IUPAC[4-cyclopropyl-3-[[(2S,3R)-1-[(2S)-3,3-dimethyl-2-[[1-(2-methylsulfanylethyl)cyclohexyl]carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carbonyl]amino]-1-hydroxy-2-oxobutyl]azanium
SMILESCSCCC1(NC(=O)N[C@H](C(=O)N2CC[C@H](C(C)C)[C@H]2C(=O)NC(CC2CC2)C(=O)C([NH3+])O)C(C)(C)C)CCCCC1
InChIInChI=1S/C31H55N5O5S/c1-19(2)21-12-16-36(23(21)27(39)33-22(18-20-10-11-20)24(37)26(32)38)28(40)25(30(3,4)5)34-29(41)35-31(15-17-42-6)13-8-7-9-14-31/h19-23,25-26,38H,7-18,32H2,1-6H3,(H,33,39)(H2,34,35,41)/p+1/t21-,22?,23+,25-,26?/m1/s1
InChIKeyNMCMSQYHSOVNHE-FYEAZSPNSA-O
MW610.89 g/mol
LogP2.44
Rot. Bonds13

About [4-cyclopropyl-3-[[(2S,3R)-1-[(2S)-3,3-dimethyl-2-[[1-(2-methylsulfanylethyl)cyclohexyl]carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carbonyl]amino]-1-hydroxy-2-oxobutyl]azanium

[4-cyclopropyl-3-[[(2S,3R)-1-[(2S)-3,3-dimethyl-2-[[1-(2-methylsulfanylethyl)cyclohexyl]carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carbonyl]amino]-1-hydroxy-2-oxobutyl]azanium (PubChem CID 143105753) has the molecular formula C31H56N5O5S+ and a molecular weight of 610.89 g/mol. Its IUPAC name is [4-cyclopropyl-3-[[(2S,3R)-1-[(2S)-3,3-dimethyl-2-[[1-(2-methylsulfanylethyl)cyclohexyl]carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carbonyl]amino]-1-hydroxy-2-oxobutyl]azanium.

Molecular Properties

Compound Name[4-cyclopropyl-3-[[(2S,3R)-1-[(2S)-3,3-dimethyl-2-[[1-(2-methylsulfanylethyl)cyclohexyl]carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carbonyl]amino]-1-hydroxy-2-oxobutyl]azanium
PubChem CID143105753
Molecular FormulaC31H56N5O5S+
Molecular Weight610.89 g/mol
Exact Mass610.40
IUPAC Name[4-cyclopropyl-3-[[(2S,3R)-1-[(2S)-3,3-dimethyl-2-[[1-(2-methylsulfanylethyl)cyclohexyl]carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carbonyl]amino]-1-hydroxy-2-oxobutyl]azanium
SMILESCSCCC1(NC(=O)N[C@H](C(=O)N2CC[C@H](C(C)C)[C@H]2C(=O)NC(CC2CC2)C(=O)C([NH3+])O)C(C)(C)C)CCCCC1
InChIInChI=1S/C31H55N5O5S/c1-19(2)21-12-16-36(23(21)27(39)33-22(18-20-10-11-20)24(37)26(32)38)28(40)25(30(3,4)5)34-29(41)35-31(15-17-42-6)13-8-7-9-14-31/h19-23,25-26,38H,7-18,32H2,1-6H3,(H,33,39)(H2,34,35,41)/p+1/t21-,22?,23+,25-,26?/m1/s1
InChIKeyNMCMSQYHSOVNHE-FYEAZSPNSA-O
XLogP2.44
TPSA155.48 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.89
LogP ≤ 52.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [4-cyclopropyl-3-[[(2S,3R)-1-[(2S)-3,3-dimethyl-2-[[1-(2-methylsulfanylethyl)cyclohexyl]carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carbonyl]amino]-1-hydroxy-2-oxobutyl]azanium with MolForge

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Related Compounds

(3S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[(1-methylcyclohexyl)carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide
CID 163424013
(2S,3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[1-[(cyclopropylsulfonylamino)methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide
CID 147628999
(3S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-2-[(2S)-3,3-dimethyl-2-[[1-(2-methylsulfanylethyl)cyclohexyl]carbamoylamino]butanoyl]-5,5-dimethyl-2-azabicyclo[2.1.1]hexane-3-carboxamide
CID 143105926
(2S,3R)-N-[(2S)-1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-1-[(2S)-2-[[1-[[cyclopropyl(methyl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide
CID 163699404
(2S,3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[1-(1,1-dioxothiolan-2-yl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide
CID 143106118
(2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-oxo-1-piperidin-1-ylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide
CID 153208163
(2S,3R)-N-[1-cyclobutyl-3,4-dioxo-4-(phosphanylamino)butan-2-yl]-1-[(2S)-3,3-dimethyl-2-(phosphanylcarbamoylamino)butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide
CID 163749327
furan-2-ylmethyl 1-[[(2S)-1-[(2S,3R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexane-1-carboxylate
CID 143360384
(2S,3R)-N-[(3S)-5-cyclopropyl-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-1-[(2S)-2-[[1-[[cyclopropyl(methyl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide
CID 147528081
N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-(1-methylcyclopropyl)pyrrolidine-2-carboxamide
CID 70317745
(2S,3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide
CID 143102635
(2S,3R)-N-[1-cyclopropyl-4-(methylamino)-3,4-dioxobutan-2-yl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide
CID 171502484

Frequently Asked Questions

What is the IUPAC name of [4-cyclopropyl-3-[[(2S,3R)-1-[(2S)-3,3-dimethyl-2-[[1-(2-methylsulfanylethyl)cyclohexyl]carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carbonyl]amino]-1-hydroxy-2-oxobutyl]azanium?
The IUPAC name of [4-cyclopropyl-3-[[(2S,3R)-1-[(2S)-3,3-dimethyl-2-[[1-(2-methylsulfanylethyl)cyclohexyl]carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carbonyl]amino]-1-hydroxy-2-oxobutyl]azanium (CID 143105753) is [4-cyclopropyl-3-[[(2S,3R)-1-[(2S)-3,3-dimethyl-2-[[1-(2-methylsulfanylethyl)cyclohexyl]carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carbonyl]amino]-1-hydroxy-2-oxobutyl]azanium.
What is the SMILES notation for [4-cyclopropyl-3-[[(2S,3R)-1-[(2S)-3,3-dimethyl-2-[[1-(2-methylsulfanylethyl)cyclohexyl]carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carbonyl]amino]-1-hydroxy-2-oxobutyl]azanium?
The canonical SMILES for [4-cyclopropyl-3-[[(2S,3R)-1-[(2S)-3,3-dimethyl-2-[[1-(2-methylsulfanylethyl)cyclohexyl]carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carbonyl]amino]-1-hydroxy-2-oxobutyl]azanium is CSCCC1(NC(=O)N[C@H](C(=O)N2CC[C@H](C(C)C)[C@H]2C(=O)NC(CC2CC2)C(=O)C([NH3+])O)C(C)(C)C)CCCCC1.
What is the InChIKey of [4-cyclopropyl-3-[[(2S,3R)-1-[(2S)-3,3-dimethyl-2-[[1-(2-methylsulfanylethyl)cyclohexyl]carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carbonyl]amino]-1-hydroxy-2-oxobutyl]azanium?
The InChIKey is NMCMSQYHSOVNHE-FYEAZSPNSA-O. The full InChI is InChI=1S/C31H55N5O5S/c1-19(2)21-12-16-36(23(21)27(39)33-22(18-20-10-11-20)24(37)26(32)38)28(40)25(30(3,4)5)34-29(41)35-31(15-17-42-6)13-8-7-9-14-31/h19-23,25-26,38H,7-18,32H2,1-6H3,(H,33,39)(H2,34,35,41)/p+1/t21-,22?,23+,25-,26?/m1/s1.
What are the key properties of [4-cyclopropyl-3-[[(2S,3R)-1-[(2S)-3,3-dimethyl-2-[[1-(2-methylsulfanylethyl)cyclohexyl]carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carbonyl]amino]-1-hydroxy-2-oxobutyl]azanium?
[4-cyclopropyl-3-[[(2S,3R)-1-[(2S)-3,3-dimethyl-2-[[1-(2-methylsulfanylethyl)cyclohexyl]carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carbonyl]amino]-1-hydroxy-2-oxobutyl]azanium has a molecular weight of 610.89 g/mol, XLogP of 2.44, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-cyclopropyl-3-[[(2S,3R)-1-[(2S)-3,3-dimethyl-2-[[1-(2-methylsulfanylethyl)cyclohexyl]carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carbonyl]amino]-1-hydroxy-2-oxobutyl]azanium is sourced from PubChem (CID 143105753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).