(3-chlorophenyl)methyl N-[2-[[4-hydroxy-3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]amino]-2-oxoethyl]carbamate;2-methylpropane

C22H32ClN3O6 — CID 166537830

IUPAC(3-chlorophenyl)methyl N-[2-[[4-hydroxy-3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]amino]-2-oxoethyl]carbamate;2-methylpropane
SMILESCC(C)C.O=C(CNC(=O)OCc1cccc(Cl)c1)NC(CC1CCNC1=O)C(=O)CO
InChIInChI=1S/C18H22ClN3O6.C4H10/c19-13-3-1-2-11(6-13)10-28-18(27)21-8-16(25)22-14(15(24)9-23)7-12-4-5-20-17(12)26;1-4(2)3/h1-3,6,12,14,23H,4-5,7-10H2,(H,20,26)(H,21,27)(H,22,25);4H,1-3H3
InChIKeyBGUXYOLJCALYOL-UHFFFAOYSA-N
MW469.97 g/mol
LogP1.80
Rot. Bonds9

About (3-chlorophenyl)methyl N-[2-[[4-hydroxy-3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]amino]-2-oxoethyl]carbamate;2-methylpropane

(3-chlorophenyl)methyl N-[2-[[4-hydroxy-3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]amino]-2-oxoethyl]carbamate;2-methylpropane (PubChem CID 166537830) has the molecular formula C22H32ClN3O6 and a molecular weight of 469.97 g/mol. Its IUPAC name is (3-chlorophenyl)methyl N-[2-[[4-hydroxy-3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]amino]-2-oxoethyl]carbamate;2-methylpropane.

Molecular Properties

Compound Name(3-chlorophenyl)methyl N-[2-[[4-hydroxy-3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]amino]-2-oxoethyl]carbamate;2-methylpropane
PubChem CID166537830
Molecular FormulaC22H32ClN3O6
Molecular Weight469.97 g/mol
Exact Mass469.20
IUPAC Name(3-chlorophenyl)methyl N-[2-[[4-hydroxy-3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]amino]-2-oxoethyl]carbamate;2-methylpropane
SMILESCC(C)C.O=C(CNC(=O)OCc1cccc(Cl)c1)NC(CC1CCNC1=O)C(=O)CO
InChIInChI=1S/C18H22ClN3O6.C4H10/c19-13-3-1-2-11(6-13)10-28-18(27)21-8-16(25)22-14(15(24)9-23)7-12-4-5-20-17(12)26;1-4(2)3/h1-3,6,12,14,23H,4-5,7-10H2,(H,20,26)(H,21,27)(H,22,25);4H,1-3H3
InChIKeyBGUXYOLJCALYOL-UHFFFAOYSA-N
XLogP1.80
TPSA133.83 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.97
LogP ≤ 51.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

1-hydroxy-3-(2-oxopyrrolidin-3-yl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propane-1-sulfinic acid
CID 162685345
1-hydroxy-3-(2-oxopyrrolidin-3-yl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propane-1-sulfinic acid;propane
CID 162685344
methyl (2S)-2-[[(2S)-2-[[2-(3-chlorophenyl)-1-phenylethoxy]carbonylamino]-3-cyclohexylpropanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 156884137
N-[2-[[4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-2-oxoethyl]-4-methoxy-1H-indole-2-carboxamide
CID 143139060
methyl (2S)-3-(2-oxopyrrolidin-3-yl)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 90368623
methyl (2S)-2-[[(2S)-2-[[2-(3-chlorophenyl)-1-phenylethoxy]carbonylamino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 156884315
[1-[(3-chlorophenyl)methyl]cyclopropyl] N-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 156884542
7-fluoro-N-[2-[[4-hydroxy-3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]amino]-2-oxoethyl]-1H-indole-2-carboxamide;methylcyclopropane
CID 170611284
methyl (2S)-2-[[2-methylpropyl(phenylmethoxycarbonylamino)carbamoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 156883480
[(2S)-1-[(3-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl]methyl N-[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 171715962
benzyl N-[(2S)-4-naphthalen-1-yl-1-oxo-1-[[2-oxo-2-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]ethyl]amino]butan-2-yl]carbamate;2-methylpropane;molecular hydrogen
CID 155736191
benzyl N-[3-naphthalen-1-yl-1-oxo-1-[[2-oxo-2-[[1-oxo-3-(2-oxopiperidin-3-yl)propan-2-yl]amino]ethyl]amino]propan-2-yl]carbamate;2-methylpropane
CID 145401598

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)methyl N-[2-[[4-hydroxy-3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]amino]-2-oxoethyl]carbamate;2-methylpropane?
The IUPAC name of (3-chlorophenyl)methyl N-[2-[[4-hydroxy-3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]amino]-2-oxoethyl]carbamate;2-methylpropane (CID 166537830) is (3-chlorophenyl)methyl N-[2-[[4-hydroxy-3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]amino]-2-oxoethyl]carbamate;2-methylpropane.
What is the SMILES notation for (3-chlorophenyl)methyl N-[2-[[4-hydroxy-3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]amino]-2-oxoethyl]carbamate;2-methylpropane?
The canonical SMILES for (3-chlorophenyl)methyl N-[2-[[4-hydroxy-3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]amino]-2-oxoethyl]carbamate;2-methylpropane is CC(C)C.O=C(CNC(=O)OCc1cccc(Cl)c1)NC(CC1CCNC1=O)C(=O)CO.
What is the InChIKey of (3-chlorophenyl)methyl N-[2-[[4-hydroxy-3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]amino]-2-oxoethyl]carbamate;2-methylpropane?
The InChIKey is BGUXYOLJCALYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O6.C4H10/c19-13-3-1-2-11(6-13)10-28-18(27)21-8-16(25)22-14(15(24)9-23)7-12-4-5-20-17(12)26;1-4(2)3/h1-3,6,12,14,23H,4-5,7-10H2,(H,20,26)(H,21,27)(H,22,25);4H,1-3H3.
What are the key properties of (3-chlorophenyl)methyl N-[2-[[4-hydroxy-3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]amino]-2-oxoethyl]carbamate;2-methylpropane?
(3-chlorophenyl)methyl N-[2-[[4-hydroxy-3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]amino]-2-oxoethyl]carbamate;2-methylpropane has a molecular weight of 469.97 g/mol, XLogP of 1.80, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)methyl N-[2-[[4-hydroxy-3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]amino]-2-oxoethyl]carbamate;2-methylpropane is sourced from PubChem (CID 166537830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).