[3-[[(3S)-1-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]pyrrolidin-3-yl]-cyclohexylamino]-2,2-dimethyl-3-oxopropyl] acetate

C26H39ClN4O4 — CID 67346786

IUPAC[3-[[(3S)-1-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]pyrrolidin-3-yl]-cyclohexylamino]-2,2-dimethyl-3-oxopropyl] acetate
SMILESCC(=O)OCC(C)(C)C(=O)N(C1CCCCC1)[C@H]1CCN(NC(=O)[C@H](N)Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C26H39ClN4O4/c1-18(32)35-17-26(2,3)25(34)31(21-7-5-4-6-8-21)22-13-14-30(16-22)29-24(33)23(28)15-19-9-11-20(27)12-10-19/h9-12,21-23H,4-8,13-17,28H2,1-3H3,(H,29,33)/t22-,23+/m0/s1
InChIKeyWNNYOYMJXGBUDU-XZOQPEGZSA-N
MW507.08 g/mol
LogP3.07
Rot. Bonds9

About [3-[[(3S)-1-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]pyrrolidin-3-yl]-cyclohexylamino]-2,2-dimethyl-3-oxopropyl] acetate

[3-[[(3S)-1-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]pyrrolidin-3-yl]-cyclohexylamino]-2,2-dimethyl-3-oxopropyl] acetate (PubChem CID 67346786) has the molecular formula C26H39ClN4O4 and a molecular weight of 507.08 g/mol. Its IUPAC name is [3-[[(3S)-1-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]pyrrolidin-3-yl]-cyclohexylamino]-2,2-dimethyl-3-oxopropyl] acetate.

Molecular Properties

Compound Name[3-[[(3S)-1-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]pyrrolidin-3-yl]-cyclohexylamino]-2,2-dimethyl-3-oxopropyl] acetate
PubChem CID67346786
Molecular FormulaC26H39ClN4O4
Molecular Weight507.08 g/mol
Exact Mass506.27
IUPAC Name[3-[[(3S)-1-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]pyrrolidin-3-yl]-cyclohexylamino]-2,2-dimethyl-3-oxopropyl] acetate
SMILESCC(=O)OCC(C)(C)C(=O)N(C1CCCCC1)[C@H]1CCN(NC(=O)[C@H](N)Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C26H39ClN4O4/c1-18(32)35-17-26(2,3)25(34)31(21-7-5-4-6-8-21)22-13-14-30(16-22)29-24(33)23(28)15-19-9-11-20(27)12-10-19/h9-12,21-23H,4-8,13-17,28H2,1-3H3,(H,29,33)/t22-,23+/m0/s1
InChIKeyWNNYOYMJXGBUDU-XZOQPEGZSA-N
XLogP3.07
TPSA104.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.08
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [3-[[(3S)-1-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]pyrrolidin-3-yl]-cyclohexylamino]-2,2-dimethyl-3-oxopropyl] acetate with MolForge

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Related Compounds

[3-[[(3S)-1-[2-amino-3-(4-chlorophenyl)propanoyl]pyrrolidin-3-yl]-cyclohexylamino]-2,2-dimethyl-3-oxopropyl] acetate
CID 142684826
[(2R)-3-[[(3S)-1-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]pyrrolidin-3-yl]-cyclohexylamino]-2-methyl-3-oxopropyl] acetate
CID 67346306
(2R)-N-[(3S)-1-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]pyrrolidin-3-yl]-N-cyclohexyl-3-hydroxy-2-methylpropanamide;2,2,2-trifluoroacetic acid
CID 86761387
N-[(3S)-1-[[(2R)-3-(4-chlorophenyl)-2-[2-(diethylamino)ethylamino]propanoyl]amino]pyrrolidin-3-yl]-N-cyclohexyl-2,2-dimethyl-3-oxopropanamide
CID 90741886
tert-butyl N-[1-[[(2R)-3-(4-chlorophenyl)-1-[[(3S)-3-[cyclohexyl(2-methylpropanoyl)amino]pyrrolidin-1-yl]amino]-1-oxopropan-2-yl]amino]propan-2-yl]carbamate
CID 67345562
N-[(3S)-1-[[(2R)-3-(4-chlorophenyl)-2-[[(2R)-pyrrolidin-2-yl]methylamino]propanoyl]amino]pyrrolidin-3-yl]-N-cyclohexyl-2-methylpropanamide
CID 69143452
N-(2-adamantyl)-N-[1-[2-amino-3-(4-chlorophenyl)propanoyl]pyrrolidin-3-yl]-3-hydroxy-2,2-dimethylpropanamide
CID 11295027
tert-butyl 3-[[(2R)-3-(4-chlorophenyl)-1-[(3S)-3-[cyclohexyl(2-methylpropanoyl)amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]azetidine-1-carboxylate
CID 142684831
(2S)-2-amino-3-(4-hydroxyphenyl)-N-piperidin-1-ylpropanamide
CID 83021846
N-[1-[2-[(2-amino-3-piperidin-4-ylpropanoyl)amino]-3-(4-chlorophenyl)propanoyl]pyrrolidin-3-yl]-N-cyclohexyl-2-methylpropanamide
CID 11169116
N-[1-[3-[acetyl(cyclohexyl)amino]pyrrolidin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3-(dimethylamino)propanamide
CID 23575029
N-[1-[3-(4-chlorophenyl)-2-[[2-(methylamino)acetyl]amino]propanoyl]pyrrolidin-3-yl]-N-cyclohexyl-2-methylpropanamide
CID 11753741

Frequently Asked Questions

What is the IUPAC name of [3-[[(3S)-1-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]pyrrolidin-3-yl]-cyclohexylamino]-2,2-dimethyl-3-oxopropyl] acetate?
The IUPAC name of [3-[[(3S)-1-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]pyrrolidin-3-yl]-cyclohexylamino]-2,2-dimethyl-3-oxopropyl] acetate (CID 67346786) is [3-[[(3S)-1-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]pyrrolidin-3-yl]-cyclohexylamino]-2,2-dimethyl-3-oxopropyl] acetate.
What is the SMILES notation for [3-[[(3S)-1-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]pyrrolidin-3-yl]-cyclohexylamino]-2,2-dimethyl-3-oxopropyl] acetate?
The canonical SMILES for [3-[[(3S)-1-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]pyrrolidin-3-yl]-cyclohexylamino]-2,2-dimethyl-3-oxopropyl] acetate is CC(=O)OCC(C)(C)C(=O)N(C1CCCCC1)[C@H]1CCN(NC(=O)[C@H](N)Cc2ccc(Cl)cc2)C1.
What is the InChIKey of [3-[[(3S)-1-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]pyrrolidin-3-yl]-cyclohexylamino]-2,2-dimethyl-3-oxopropyl] acetate?
The InChIKey is WNNYOYMJXGBUDU-XZOQPEGZSA-N. The full InChI is InChI=1S/C26H39ClN4O4/c1-18(32)35-17-26(2,3)25(34)31(21-7-5-4-6-8-21)22-13-14-30(16-22)29-24(33)23(28)15-19-9-11-20(27)12-10-19/h9-12,21-23H,4-8,13-17,28H2,1-3H3,(H,29,33)/t22-,23+/m0/s1.
What are the key properties of [3-[[(3S)-1-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]pyrrolidin-3-yl]-cyclohexylamino]-2,2-dimethyl-3-oxopropyl] acetate?
[3-[[(3S)-1-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]pyrrolidin-3-yl]-cyclohexylamino]-2,2-dimethyl-3-oxopropyl] acetate has a molecular weight of 507.08 g/mol, XLogP of 3.07, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(3S)-1-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]pyrrolidin-3-yl]-cyclohexylamino]-2,2-dimethyl-3-oxopropyl] acetate is sourced from PubChem (CID 67346786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).