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

C54H61ClN2O5 — CID 167140766

IUPAC[(2-chlorophenyl)-(4-cyclononylphenyl)-phenylmethyl] (3R)-3-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]butanoate
SMILESCC(C)[C@@H](C(=O)N(C)[C@H](C)CC(=O)OC(c1ccccc1)(c1ccc(C2CCCCCCCC2)cc1)c1ccccc1Cl)N(C)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C54H61ClN2O5/c1-37(2)51(57(5)53(60)61-36-47-45-27-17-15-25-43(45)44-26-16-18-28-46(44)47)52(59)56(4)38(3)35-50(58)62-54(41-23-13-10-14-24-41,48-29-19-20-30-49(48)55)42-33-31-40(32-34-42)39-21-11-8-6-7-9-12-22-39/h10,13-20,23-34,37-39,47,51H,6-9,11-12,21-22,35-36H2,1-5H3/t38-,51+,54?/m1/s1
InChIKeyNMXBHLMAIOWQKB-NYXJJCNLSA-N
MW853.54 g/mol
LogP12.54
Rot. Bonds13

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

[(2-chlorophenyl)-(4-cyclononylphenyl)-phenylmethyl] (3R)-3-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]butanoate (PubChem CID 167140766) has the molecular formula C54H61ClN2O5 and a molecular weight of 853.54 g/mol. Its IUPAC name is [(2-chlorophenyl)-(4-cyclononylphenyl)-phenylmethyl] (3R)-3-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]butanoate.

Molecular Properties

Compound Name[(2-chlorophenyl)-(4-cyclononylphenyl)-phenylmethyl] (3R)-3-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]butanoate
PubChem CID167140766
Molecular FormulaC54H61ClN2O5
Molecular Weight853.54 g/mol
Exact Mass852.43
IUPAC Name[(2-chlorophenyl)-(4-cyclononylphenyl)-phenylmethyl] (3R)-3-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]butanoate
SMILESCC(C)[C@@H](C(=O)N(C)[C@H](C)CC(=O)OC(c1ccccc1)(c1ccc(C2CCCCCCCC2)cc1)c1ccccc1Cl)N(C)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C54H61ClN2O5/c1-37(2)51(57(5)53(60)61-36-47-45-27-17-15-25-43(45)44-26-16-18-28-46(44)47)52(59)56(4)38(3)35-50(58)62-54(41-23-13-10-14-24-41,48-29-19-20-30-49(48)55)42-33-31-40(32-34-42)39-21-11-8-6-7-9-12-22-39/h10,13-20,23-34,37-39,47,51H,6-9,11-12,21-22,35-36H2,1-5H3/t38-,51+,54?/m1/s1
InChIKeyNMXBHLMAIOWQKB-NYXJJCNLSA-N
XLogP12.54
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.54
LogP ≤ 512.54
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-methylphenyl)-phenylmethyl] (3R)-3-[[(2S)-2-cyclohexyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetyl]-methylamino]butanoate
CID 171433718
[(2-chlorophenyl)-(4-cyclodecylphenyl)-phenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[methyl(octyl)amino]-4-oxobutanoate
CID 155088512
[(2-chlorophenyl)-(4-cyclononylphenyl)-phenylmethyl] (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 167139917
[(2-chlorophenyl)-(4-cyclooctylphenyl)-phenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-piperidin-1-ylbutanoate
CID 146562506
[(2-chlorophenyl)-(4-cyclononylphenyl)-phenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[methyl-(3-oxo-3-prop-2-enoxypropyl)amino]-4-oxobutanoate
CID 167030765
[(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] (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
tert-butyl (3S)-4-[[(2R)-1-[(2-chlorophenyl)-(4-cycloheptylphenyl)-phenylmethoxy]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-oxobutanoate
CID 130425514
[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-4-(dimethylamino)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
CID 168737538
[(2-chlorophenyl)-diphenylmethyl] 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-piperidin-1-ylbutanoate
CID 170161933

Frequently Asked Questions

What is the IUPAC name of [(2-chlorophenyl)-(4-cyclononylphenyl)-phenylmethyl] (3R)-3-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]butanoate?
The IUPAC name of [(2-chlorophenyl)-(4-cyclononylphenyl)-phenylmethyl] (3R)-3-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]butanoate (CID 167140766) is [(2-chlorophenyl)-(4-cyclononylphenyl)-phenylmethyl] (3R)-3-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]butanoate.
What is the SMILES notation for [(2-chlorophenyl)-(4-cyclononylphenyl)-phenylmethyl] (3R)-3-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]butanoate?
The canonical SMILES for [(2-chlorophenyl)-(4-cyclononylphenyl)-phenylmethyl] (3R)-3-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]butanoate is CC(C)[C@@H](C(=O)N(C)[C@H](C)CC(=O)OC(c1ccccc1)(c1ccc(C2CCCCCCCC2)cc1)c1ccccc1Cl)N(C)C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of [(2-chlorophenyl)-(4-cyclononylphenyl)-phenylmethyl] (3R)-3-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]butanoate?
The InChIKey is NMXBHLMAIOWQKB-NYXJJCNLSA-N. The full InChI is InChI=1S/C54H61ClN2O5/c1-37(2)51(57(5)53(60)61-36-47-45-27-17-15-25-43(45)44-26-16-18-28-46(44)47)52(59)56(4)38(3)35-50(58)62-54(41-23-13-10-14-24-41,48-29-19-20-30-49(48)55)42-33-31-40(32-34-42)39-21-11-8-6-7-9-12-22-39/h10,13-20,23-34,37-39,47,51H,6-9,11-12,21-22,35-36H2,1-5H3/t38-,51+,54?/m1/s1.
What are the key properties of [(2-chlorophenyl)-(4-cyclononylphenyl)-phenylmethyl] (3R)-3-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]butanoate?
[(2-chlorophenyl)-(4-cyclononylphenyl)-phenylmethyl] (3R)-3-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]butanoate has a molecular weight of 853.54 g/mol, XLogP of 12.54, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-chlorophenyl)-(4-cyclononylphenyl)-phenylmethyl] (3R)-3-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]butanoate is sourced from PubChem (CID 167140766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).