[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3R)-3-[[(2S)-2-cyclohexyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetyl]-methylamino]butanoate

C49H51ClN2O5 — CID 171433718

IUPAC[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3R)-3-[[(2S)-2-cyclohexyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetyl]-methylamino]butanoate
SMILESCc1ccc(C(OC(=O)C[C@@H](C)N(C)C(=O)[C@H](C2CCCCC2)N(C)C(=O)OCC2c3ccccc3-c3ccccc32)(c2ccccc2)c2ccccc2Cl)cc1
InChIInChI=1S/C49H51ClN2O5/c1-33-27-29-37(30-28-33)49(36-19-9-6-10-20-36,43-25-15-16-26-44(43)50)57-45(53)31-34(2)51(3)47(54)46(35-17-7-5-8-18-35)52(4)48(55)56-32-42-40-23-13-11-21-38(40)39-22-12-14-24-41(39)42/h6,9-16,19-30,34-35,42,46H,5,7-8,17-18,31-32H2,1-4H3/t34-,46+,49?/m1/s1
InChIKeyICDHFRBBXBNPIX-UNCIHNNLSA-N
MW783.41 g/mol
LogP10.55
Rot. Bonds12

About [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3R)-3-[[(2S)-2-cyclohexyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetyl]-methylamino]butanoate

[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3R)-3-[[(2S)-2-cyclohexyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetyl]-methylamino]butanoate (PubChem CID 171433718) has the molecular formula C49H51ClN2O5 and a molecular weight of 783.41 g/mol. Its IUPAC name is [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3R)-3-[[(2S)-2-cyclohexyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetyl]-methylamino]butanoate.

Molecular Properties

Compound Name[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3R)-3-[[(2S)-2-cyclohexyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetyl]-methylamino]butanoate
PubChem CID171433718
Molecular FormulaC49H51ClN2O5
Molecular Weight783.41 g/mol
Exact Mass782.35
IUPAC Name[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3R)-3-[[(2S)-2-cyclohexyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetyl]-methylamino]butanoate
SMILESCc1ccc(C(OC(=O)C[C@@H](C)N(C)C(=O)[C@H](C2CCCCC2)N(C)C(=O)OCC2c3ccccc3-c3ccccc32)(c2ccccc2)c2ccccc2Cl)cc1
InChIInChI=1S/C49H51ClN2O5/c1-33-27-29-37(30-28-33)49(36-19-9-6-10-20-36,43-25-15-16-26-44(43)50)57-45(53)31-34(2)51(3)47(54)46(35-17-7-5-8-18-35)52(4)48(55)56-32-42-40-23-13-11-21-38(40)39-22-12-14-24-41(39)42/h6,9-16,19-30,34-35,42,46H,5,7-8,17-18,31-32H2,1-4H3/t34-,46+,49?/m1/s1
InChIKeyICDHFRBBXBNPIX-UNCIHNNLSA-N
XLogP10.55
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.41
LogP ≤ 510.55
H-Bond Donors ≤ 50
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-cyclooctylphenyl)-phenylmethyl] (3R)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoate
CID 167140772
[(2-chlorophenyl)-(4-cyclononylphenyl)-phenylmethyl] (3R)-3-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]butanoate
CID 167140766
[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxo-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butanoate
CID 168737541
[(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] (3S)-4-(dimethylamino)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
CID 168737538
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] 2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate
CID 51341072
2-cycloheptyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetic acid
CID 103695913
[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 2-[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentyl]acetate
CID 170523615
2-cyclopentyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetic acid
CID 22259969
[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 168737401
[(2-chlorophenyl)-(4-cyclodecylphenyl)-phenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[methyl(octyl)amino]-4-oxobutanoate
CID 155088512

Frequently Asked Questions

What is the IUPAC name of [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3R)-3-[[(2S)-2-cyclohexyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetyl]-methylamino]butanoate?
The IUPAC name of [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3R)-3-[[(2S)-2-cyclohexyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetyl]-methylamino]butanoate (CID 171433718) is [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3R)-3-[[(2S)-2-cyclohexyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetyl]-methylamino]butanoate.
What is the SMILES notation for [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3R)-3-[[(2S)-2-cyclohexyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetyl]-methylamino]butanoate?
The canonical SMILES for [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3R)-3-[[(2S)-2-cyclohexyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetyl]-methylamino]butanoate is Cc1ccc(C(OC(=O)C[C@@H](C)N(C)C(=O)[C@H](C2CCCCC2)N(C)C(=O)OCC2c3ccccc3-c3ccccc32)(c2ccccc2)c2ccccc2Cl)cc1.
What is the InChIKey of [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3R)-3-[[(2S)-2-cyclohexyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetyl]-methylamino]butanoate?
The InChIKey is ICDHFRBBXBNPIX-UNCIHNNLSA-N. The full InChI is InChI=1S/C49H51ClN2O5/c1-33-27-29-37(30-28-33)49(36-19-9-6-10-20-36,43-25-15-16-26-44(43)50)57-45(53)31-34(2)51(3)47(54)46(35-17-7-5-8-18-35)52(4)48(55)56-32-42-40-23-13-11-21-38(40)39-22-12-14-24-41(39)42/h6,9-16,19-30,34-35,42,46H,5,7-8,17-18,31-32H2,1-4H3/t34-,46+,49?/m1/s1.
What are the key properties of [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3R)-3-[[(2S)-2-cyclohexyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetyl]-methylamino]butanoate?
[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3R)-3-[[(2S)-2-cyclohexyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetyl]-methylamino]butanoate has a molecular weight of 783.41 g/mol, XLogP of 10.55, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3R)-3-[[(2S)-2-cyclohexyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetyl]-methylamino]butanoate is sourced from PubChem (CID 171433718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).