[4-[2-[[2-[[methyl-[(Z)-4-oxobut-2-enoyl]amino]oxycarbonylamino]acetyl]amino]propanoylamino]phenyl]methyl N-(2-methylbutyl)-N-(2-methylsulfinylethyl)carbamate

C27H39N5O9S — CID 166892174

IUPAC[4-[2-[[2-[[methyl-[(Z)-4-oxobut-2-enoyl]amino]oxycarbonylamino]acetyl]amino]propanoylamino]phenyl]methyl N-(2-methylbutyl)-N-(2-methylsulfinylethyl)carbamate
SMILESCCC(C)CN(CCS(C)=O)C(=O)OCc1ccc(NC(=O)C(C)NC(=O)CNC(=O)ON(C)C(=O)/C=C\C=O)cc1
InChIInChI=1S/C27H39N5O9S/c1-6-19(2)17-32(13-15-42(5)39)27(38)40-18-21-9-11-22(12-10-21)30-25(36)20(3)29-23(34)16-28-26(37)41-31(4)24(35)8-7-14-33/h7-12,14,19-20H,6,13,15-18H2,1-5H3,(H,28,37)(H,29,34)(H,30,36)/b8-7-
InChIKeyLJZIJDBEPNMHDK-FPLPWBNLSA-N
MW609.70 g/mol
LogP1.35
Rot. Bonds15

About [4-[2-[[2-[[methyl-[(Z)-4-oxobut-2-enoyl]amino]oxycarbonylamino]acetyl]amino]propanoylamino]phenyl]methyl N-(2-methylbutyl)-N-(2-methylsulfinylethyl)carbamate

[4-[2-[[2-[[methyl-[(Z)-4-oxobut-2-enoyl]amino]oxycarbonylamino]acetyl]amino]propanoylamino]phenyl]methyl N-(2-methylbutyl)-N-(2-methylsulfinylethyl)carbamate (PubChem CID 166892174) has the molecular formula C27H39N5O9S and a molecular weight of 609.70 g/mol. Its IUPAC name is [4-[2-[[2-[[methyl-[(Z)-4-oxobut-2-enoyl]amino]oxycarbonylamino]acetyl]amino]propanoylamino]phenyl]methyl N-(2-methylbutyl)-N-(2-methylsulfinylethyl)carbamate.

Molecular Properties

Compound Name[4-[2-[[2-[[methyl-[(Z)-4-oxobut-2-enoyl]amino]oxycarbonylamino]acetyl]amino]propanoylamino]phenyl]methyl N-(2-methylbutyl)-N-(2-methylsulfinylethyl)carbamate
PubChem CID166892174
Molecular FormulaC27H39N5O9S
Molecular Weight609.70 g/mol
Exact Mass609.25
IUPAC Name[4-[2-[[2-[[methyl-[(Z)-4-oxobut-2-enoyl]amino]oxycarbonylamino]acetyl]amino]propanoylamino]phenyl]methyl N-(2-methylbutyl)-N-(2-methylsulfinylethyl)carbamate
SMILESCCC(C)CN(CCS(C)=O)C(=O)OCc1ccc(NC(=O)C(C)NC(=O)CNC(=O)ON(C)C(=O)/C=C\C=O)cc1
InChIInChI=1S/C27H39N5O9S/c1-6-19(2)17-32(13-15-42(5)39)27(38)40-18-21-9-11-22(12-10-21)30-25(36)20(3)29-23(34)16-28-26(37)41-31(4)24(35)8-7-14-33/h7-12,14,19-20H,6,13,15-18H2,1-5H3,(H,28,37)(H,29,34)(H,30,36)/b8-7-
InChIKeyLJZIJDBEPNMHDK-FPLPWBNLSA-N
XLogP1.35
TPSA180.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.70
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoylamino]phenyl]methyl N-(3-hydroxy-2-methylpropyl)-N-methylcarbamate;propane
CID 176555981
[4-[[(2S)-2-[[(2S)-2-formamido-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-(dimethylamino)ethyl]-N-ethylcarbamate
CID 167041985
prop-2-enyl N-[2-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate
CID 126513725
tert-butyl N-[2-[[1-(4-ethylanilino)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate
CID 176555922
[4-[2-[(2-aminoacetyl)amino]propanoylamino]phenyl]methyl acetate
CID 178169223
N-[2-[[1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]hexanamide
CID 155704657
N-[2-[[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-methylpentanamide;molecular hydrogen;propane
CID 155714678
5-[[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[4-(2-oxopropylcarbamoyloxymethyl)anilino]propan-2-yl]amino]butan-2-yl]amino]-5-oxopentanoic acid
CID 131981669
6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]-N-[2-oxo-2-[[1-oxo-1-[[6-(sulfanylmethyl)-3-pyridinyl]amino]propan-2-yl]amino]ethyl]hexanamide;propane
CID 176555738
6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]-N-[2-oxo-2-[[1-oxo-1-[[6-(sulfanylmethyl)-3-pyridinyl]amino]propan-2-yl]amino]ethyl]hexanamide
CID 176555739
[4-[(2-formamidoacetyl)amino]phenyl]methyl N-(2-methylpropyl)carbamate
CID 170966798
[4-[[2-[[2-(butanoylamino)-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-methyl-N-(3-methylbutan-2-yl)carbamate
CID 139542635

Frequently Asked Questions

What is the IUPAC name of [4-[2-[[2-[[methyl-[(Z)-4-oxobut-2-enoyl]amino]oxycarbonylamino]acetyl]amino]propanoylamino]phenyl]methyl N-(2-methylbutyl)-N-(2-methylsulfinylethyl)carbamate?
The IUPAC name of [4-[2-[[2-[[methyl-[(Z)-4-oxobut-2-enoyl]amino]oxycarbonylamino]acetyl]amino]propanoylamino]phenyl]methyl N-(2-methylbutyl)-N-(2-methylsulfinylethyl)carbamate (CID 166892174) is [4-[2-[[2-[[methyl-[(Z)-4-oxobut-2-enoyl]amino]oxycarbonylamino]acetyl]amino]propanoylamino]phenyl]methyl N-(2-methylbutyl)-N-(2-methylsulfinylethyl)carbamate.
What is the SMILES notation for [4-[2-[[2-[[methyl-[(Z)-4-oxobut-2-enoyl]amino]oxycarbonylamino]acetyl]amino]propanoylamino]phenyl]methyl N-(2-methylbutyl)-N-(2-methylsulfinylethyl)carbamate?
The canonical SMILES for [4-[2-[[2-[[methyl-[(Z)-4-oxobut-2-enoyl]amino]oxycarbonylamino]acetyl]amino]propanoylamino]phenyl]methyl N-(2-methylbutyl)-N-(2-methylsulfinylethyl)carbamate is CCC(C)CN(CCS(C)=O)C(=O)OCc1ccc(NC(=O)C(C)NC(=O)CNC(=O)ON(C)C(=O)/C=C\C=O)cc1.
What is the InChIKey of [4-[2-[[2-[[methyl-[(Z)-4-oxobut-2-enoyl]amino]oxycarbonylamino]acetyl]amino]propanoylamino]phenyl]methyl N-(2-methylbutyl)-N-(2-methylsulfinylethyl)carbamate?
The InChIKey is LJZIJDBEPNMHDK-FPLPWBNLSA-N. The full InChI is InChI=1S/C27H39N5O9S/c1-6-19(2)17-32(13-15-42(5)39)27(38)40-18-21-9-11-22(12-10-21)30-25(36)20(3)29-23(34)16-28-26(37)41-31(4)24(35)8-7-14-33/h7-12,14,19-20H,6,13,15-18H2,1-5H3,(H,28,37)(H,29,34)(H,30,36)/b8-7-.
What are the key properties of [4-[2-[[2-[[methyl-[(Z)-4-oxobut-2-enoyl]amino]oxycarbonylamino]acetyl]amino]propanoylamino]phenyl]methyl N-(2-methylbutyl)-N-(2-methylsulfinylethyl)carbamate?
[4-[2-[[2-[[methyl-[(Z)-4-oxobut-2-enoyl]amino]oxycarbonylamino]acetyl]amino]propanoylamino]phenyl]methyl N-(2-methylbutyl)-N-(2-methylsulfinylethyl)carbamate has a molecular weight of 609.70 g/mol, XLogP of 1.35, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[[2-[[methyl-[(Z)-4-oxobut-2-enoyl]amino]oxycarbonylamino]acetyl]amino]propanoylamino]phenyl]methyl N-(2-methylbutyl)-N-(2-methylsulfinylethyl)carbamate is sourced from PubChem (CID 166892174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).