[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-3-[[(2S)-3-methyl-2-(propylamino)butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoate

C36H44ClN3O4 — CID 167327446

IUPAC[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-3-[[(2S)-3-methyl-2-(propylamino)butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoate
SMILESCCCN[C@H](C(=O)N[C@@H](CC(=O)OC(c1ccccc1)(c1ccc(C)cc1)c1ccccc1Cl)C(=O)N1CCCC1)C(C)C
InChIInChI=1S/C36H44ClN3O4/c1-5-21-38-33(25(2)3)34(42)39-31(35(43)40-22-11-12-23-40)24-32(41)44-36(27-13-7-6-8-14-27,28-19-17-26(4)18-20-28)29-15-9-10-16-30(29)37/h6-10,13-20,25,31,33,38H,5,11-12,21-24H2,1-4H3,(H,39,42)/t31-,33-,36?/m0/s1
InChIKeyOEZKAPUABNWBCD-YHYADZCSSA-N
MW618.22 g/mol
LogP6.01
Rot. Bonds13

About [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-3-[[(2S)-3-methyl-2-(propylamino)butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoate

[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-3-[[(2S)-3-methyl-2-(propylamino)butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoate (PubChem CID 167327446) has the molecular formula C36H44ClN3O4 and a molecular weight of 618.22 g/mol. Its IUPAC name is [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-3-[[(2S)-3-methyl-2-(propylamino)butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoate.

Molecular Properties

Compound Name[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-3-[[(2S)-3-methyl-2-(propylamino)butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoate
PubChem CID167327446
Molecular FormulaC36H44ClN3O4
Molecular Weight618.22 g/mol
Exact Mass617.30
IUPAC Name[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-3-[[(2S)-3-methyl-2-(propylamino)butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoate
SMILESCCCN[C@H](C(=O)N[C@@H](CC(=O)OC(c1ccccc1)(c1ccc(C)cc1)c1ccccc1Cl)C(=O)N1CCCC1)C(C)C
InChIInChI=1S/C36H44ClN3O4/c1-5-21-38-33(25(2)3)34(42)39-31(35(43)40-22-11-12-23-40)24-32(41)44-36(27-13-7-6-8-14-27,28-19-17-26(4)18-20-28)29-15-9-10-16-30(29)37/h6-10,13-20,25,31,33,38H,5,11-12,21-24H2,1-4H3,(H,39,42)/t31-,33-,36?/m0/s1
InChIKeyOEZKAPUABNWBCD-YHYADZCSSA-N
XLogP6.01
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.22
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-3-[[(2S)-3-methyl-2-[methyl-[2-methyl-2-[methyl-(2-nitrophenyl)sulfonylamino]propanoyl]amino]butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoate
CID 167327450
[(2-chlorophenyl)-diphenylmethyl] 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-piperidin-1-ylbutanoate
CID 170161933
[(2-chlorophenyl)-(4-cyclooctylphenyl)-phenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-piperidin-1-ylbutanoate
CID 146562506
[(2-chlorophenyl)-diphenylmethyl] (3S)-4-(4-tert-butylpiperidin-1-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
CID 175256760
[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] heptanoate
CID 59409015
[(2-chlorophenyl)-(4-cyclododecylphenyl)-phenylmethyl] (3S)-4-(4-tert-butylpiperidin-1-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
CID 155088493
[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 2-aminopropanoate
CID 21037585
1-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 4-O-(9H-fluoren-9-ylmethyl) (2S)-2-[(2S)-butan-2-yl]butanedioate
CID 164960010
[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxobutanoate
CID 168737532
[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate
CID 51341072
[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 168737401
1-O-tert-butyl 5-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 2-aminopentanedioate;phosphane
CID 162076373

Frequently Asked Questions

What is the IUPAC name of [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-3-[[(2S)-3-methyl-2-(propylamino)butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoate?
The IUPAC name of [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-3-[[(2S)-3-methyl-2-(propylamino)butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoate (CID 167327446) is [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-3-[[(2S)-3-methyl-2-(propylamino)butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoate.
What is the SMILES notation for [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-3-[[(2S)-3-methyl-2-(propylamino)butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoate?
The canonical SMILES for [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-3-[[(2S)-3-methyl-2-(propylamino)butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoate is CCCN[C@H](C(=O)N[C@@H](CC(=O)OC(c1ccccc1)(c1ccc(C)cc1)c1ccccc1Cl)C(=O)N1CCCC1)C(C)C.
What is the InChIKey of [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-3-[[(2S)-3-methyl-2-(propylamino)butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoate?
The InChIKey is OEZKAPUABNWBCD-YHYADZCSSA-N. The full InChI is InChI=1S/C36H44ClN3O4/c1-5-21-38-33(25(2)3)34(42)39-31(35(43)40-22-11-12-23-40)24-32(41)44-36(27-13-7-6-8-14-27,28-19-17-26(4)18-20-28)29-15-9-10-16-30(29)37/h6-10,13-20,25,31,33,38H,5,11-12,21-24H2,1-4H3,(H,39,42)/t31-,33-,36?/m0/s1.
What are the key properties of [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-3-[[(2S)-3-methyl-2-(propylamino)butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoate?
[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-3-[[(2S)-3-methyl-2-(propylamino)butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoate has a molecular weight of 618.22 g/mol, XLogP of 6.01, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-3-[[(2S)-3-methyl-2-(propylamino)butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoate is sourced from PubChem (CID 167327446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).