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

C25H37ClN4O4 — CID 67346306

IUPAC[(2R)-3-[[(3S)-1-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]pyrrolidin-3-yl]-cyclohexylamino]-2-methyl-3-oxopropyl] acetate
SMILESCC(=O)OC[C@@H](C)C(=O)N(C1CCCCC1)[C@H]1CCN(NC(=O)[C@H](N)Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C25H37ClN4O4/c1-17(16-34-18(2)31)25(33)30(21-6-4-3-5-7-21)22-12-13-29(15-22)28-24(32)23(27)14-19-8-10-20(26)11-9-19/h8-11,17,21-23H,3-7,12-16,27H2,1-2H3,(H,28,32)/t17-,22+,23-/m1/s1
InChIKeyHSSOCCXGAUKPJG-MQNAVGNWSA-N
MW493.05 g/mol
LogP2.68
Rot. Bonds9

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

[(2R)-3-[[(3S)-1-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]pyrrolidin-3-yl]-cyclohexylamino]-2-methyl-3-oxopropyl] acetate (PubChem CID 67346306) has the molecular formula C25H37ClN4O4 and a molecular weight of 493.05 g/mol. Its IUPAC name is [(2R)-3-[[(3S)-1-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]pyrrolidin-3-yl]-cyclohexylamino]-2-methyl-3-oxopropyl] acetate.

Molecular Properties

Compound Name[(2R)-3-[[(3S)-1-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]pyrrolidin-3-yl]-cyclohexylamino]-2-methyl-3-oxopropyl] acetate
PubChem CID67346306
Molecular FormulaC25H37ClN4O4
Molecular Weight493.05 g/mol
Exact Mass492.25
IUPAC Name[(2R)-3-[[(3S)-1-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]pyrrolidin-3-yl]-cyclohexylamino]-2-methyl-3-oxopropyl] acetate
SMILESCC(=O)OC[C@@H](C)C(=O)N(C1CCCCC1)[C@H]1CCN(NC(=O)[C@H](N)Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C25H37ClN4O4/c1-17(16-34-18(2)31)25(33)30(21-6-4-3-5-7-21)22-12-13-29(15-22)28-24(32)23(27)14-19-8-10-20(26)11-9-19/h8-11,17,21-23H,3-7,12-16,27H2,1-2H3,(H,28,32)/t17-,22+,23-/m1/s1
InChIKeyHSSOCCXGAUKPJG-MQNAVGNWSA-N
XLogP2.68
TPSA104.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.05
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(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
[3-[[(3S)-1-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]pyrrolidin-3-yl]-cyclohexylamino]-2,2-dimethyl-3-oxopropyl] acetate
CID 67346786
N-[(3S)-1-[[(2R)-3-(4-chlorophenyl)-2-[[(2R)-pyrrolidin-2-yl]methylamino]propanoyl]amino]pyrrolidin-3-yl]-N-cyclohexyl-2-methylpropanamide
CID 69143452
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
[3-[[(3S)-1-[2-amino-3-(4-chlorophenyl)propanoyl]pyrrolidin-3-yl]-cyclohexylamino]-2,2-dimethyl-3-oxopropyl] acetate
CID 142684826
N-[1-[2-[(2-amino-3-piperidin-4-ylpropanoyl)amino]-3-(4-chlorophenyl)propanoyl]pyrrolidin-3-yl]-N-cyclohexyl-2-methylpropanamide
CID 11169116
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 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
N-[1-[3-(4-chlorophenyl)-2-[[2-(methylamino)acetyl]amino]propanoyl]pyrrolidin-3-yl]-N-cyclohexyl-2-methylpropanamide
CID 11753741
N-[1-[3-[acetyl(cyclohexyl)amino]pyrrolidin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3-(dimethylamino)propanamide
CID 23575029
(2S)-2-amino-3-(4-hydroxyphenyl)-N-piperidin-1-ylpropanamide
CID 83021846
N-[1-[2-(3-aminopropanoylamino)-3-(4-chlorophenyl)propanoyl]pyrrolidin-3-yl]-N-cyclopentyl-3-methylbutanamide
CID 23574990

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[[(3S)-1-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]pyrrolidin-3-yl]-cyclohexylamino]-2-methyl-3-oxopropyl] acetate?
The IUPAC name of [(2R)-3-[[(3S)-1-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]pyrrolidin-3-yl]-cyclohexylamino]-2-methyl-3-oxopropyl] acetate (CID 67346306) is [(2R)-3-[[(3S)-1-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]pyrrolidin-3-yl]-cyclohexylamino]-2-methyl-3-oxopropyl] acetate.
What is the SMILES notation for [(2R)-3-[[(3S)-1-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]pyrrolidin-3-yl]-cyclohexylamino]-2-methyl-3-oxopropyl] acetate?
The canonical SMILES for [(2R)-3-[[(3S)-1-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]pyrrolidin-3-yl]-cyclohexylamino]-2-methyl-3-oxopropyl] acetate is CC(=O)OC[C@@H](C)C(=O)N(C1CCCCC1)[C@H]1CCN(NC(=O)[C@H](N)Cc2ccc(Cl)cc2)C1.
What is the InChIKey of [(2R)-3-[[(3S)-1-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]pyrrolidin-3-yl]-cyclohexylamino]-2-methyl-3-oxopropyl] acetate?
The InChIKey is HSSOCCXGAUKPJG-MQNAVGNWSA-N. The full InChI is InChI=1S/C25H37ClN4O4/c1-17(16-34-18(2)31)25(33)30(21-6-4-3-5-7-21)22-12-13-29(15-22)28-24(32)23(27)14-19-8-10-20(26)11-9-19/h8-11,17,21-23H,3-7,12-16,27H2,1-2H3,(H,28,32)/t17-,22+,23-/m1/s1.
What are the key properties of [(2R)-3-[[(3S)-1-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]pyrrolidin-3-yl]-cyclohexylamino]-2-methyl-3-oxopropyl] acetate?
[(2R)-3-[[(3S)-1-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]pyrrolidin-3-yl]-cyclohexylamino]-2-methyl-3-oxopropyl] acetate has a molecular weight of 493.05 g/mol, XLogP of 2.68, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[[(3S)-1-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]pyrrolidin-3-yl]-cyclohexylamino]-2-methyl-3-oxopropyl] acetate is sourced from PubChem (CID 67346306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).