2-[[(3R,5S)-3,5-bis[(2-methoxy-2-oxo-1-phenylethyl)carbamoyl]cyclohexanecarbonyl]amino]-2-phenylacetic acid

C35H37N3O9 — CID 122202039

IUPAC2-[[(3R,5S)-3,5-bis[(2-methoxy-2-oxo-1-phenylethyl)carbamoyl]cyclohexanecarbonyl]amino]-2-phenylacetic acid
SMILESCOC(=O)C(NC(=O)[C@@H]1CC(C(=O)NC(C(=O)O)c2ccccc2)C[C@H](C(=O)NC(C(=O)OC)c2ccccc2)C1)c1ccccc1
InChIInChI=1S/C35H37N3O9/c1-46-34(44)28(22-14-8-4-9-15-22)37-31(40)25-18-24(30(39)36-27(33(42)43)21-12-6-3-7-13-21)19-26(20-25)32(41)38-29(35(45)47-2)23-16-10-5-11-17-23/h3-17,24-29H,18-20H2,1-2H3,(H,36,39)(H,37,40)(H,38,41)(H,42,43)/t24?,25-,26+,27?,28?,29?
InChIKeyMDPVUDSUCRXZEV-HWQDDNHYSA-N
MW643.69 g/mol
LogP3.02
Rot. Bonds12

About 2-[[(3R,5S)-3,5-bis[(2-methoxy-2-oxo-1-phenylethyl)carbamoyl]cyclohexanecarbonyl]amino]-2-phenylacetic acid

2-[[(3R,5S)-3,5-bis[(2-methoxy-2-oxo-1-phenylethyl)carbamoyl]cyclohexanecarbonyl]amino]-2-phenylacetic acid (PubChem CID 122202039) has the molecular formula C35H37N3O9 and a molecular weight of 643.69 g/mol. Its IUPAC name is 2-[[(3R,5S)-3,5-bis[(2-methoxy-2-oxo-1-phenylethyl)carbamoyl]cyclohexanecarbonyl]amino]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[[(3R,5S)-3,5-bis[(2-methoxy-2-oxo-1-phenylethyl)carbamoyl]cyclohexanecarbonyl]amino]-2-phenylacetic acid
PubChem CID122202039
Molecular FormulaC35H37N3O9
Molecular Weight643.69 g/mol
Exact Mass643.25
IUPAC Name2-[[(3R,5S)-3,5-bis[(2-methoxy-2-oxo-1-phenylethyl)carbamoyl]cyclohexanecarbonyl]amino]-2-phenylacetic acid
SMILESCOC(=O)C(NC(=O)[C@@H]1CC(C(=O)NC(C(=O)O)c2ccccc2)C[C@H](C(=O)NC(C(=O)OC)c2ccccc2)C1)c1ccccc1
InChIInChI=1S/C35H37N3O9/c1-46-34(44)28(22-14-8-4-9-15-22)37-31(40)25-18-24(30(39)36-27(33(42)43)21-12-6-3-7-13-21)19-26(20-25)32(41)38-29(35(45)47-2)23-16-10-5-11-17-23/h3-17,24-29H,18-20H2,1-2H3,(H,36,39)(H,37,40)(H,38,41)(H,42,43)/t24?,25-,26+,27?,28?,29?
InChIKeyMDPVUDSUCRXZEV-HWQDDNHYSA-N
XLogP3.02
TPSA177.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.69
LogP ≤ 53.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

(2R)-2-(cyclooctanecarbonylamino)-2-phenylacetic acid
CID 65018923
methyl (2R)-2-acetamido-2-phenylacetate
CID 10921683
methyl (2R)-2-[[(2R,4R)-2-(2-methylprop-1-enyl)oxane-4-carbonyl]amino]-2-phenylacetate
CID 102170504
(2S)-2-(oxane-4-carbonylamino)-2-phenylacetic acid
CID 28778740
methyl 2-(cyclopropanecarbonylamino)-2-(4-fluorophenyl)acetate
CID 130277314
methyl (2S)-2-(cyclopropylcarbamoylamino)-2-phenylacetate
CID 71308112
methyl 2-phenyl-2-(pyrrolidine-1-carbonylamino)acetate
CID 79161746
methyl (2R)-2-[[2-[[(1R)-2-methoxy-2-oxo-1-phenylethyl]carbamoyl]benzoyl]amino]-2-phenylacetate
CID 26791246
(2S)-2-[(4-aminocyclopent-2-ene-1-carbonyl)amino]-2-phenylacetic acid
CID 104898564
(2R)-2-phenyl-2-[(1-sulfamoylpiperidine-4-carbonyl)amino]acetic acid
CID 119367985
N-(2-oxo-1-phenylpropyl)cyclopropanecarboxamide
CID 134269746
methyl 2-(cyclohexylamino)-2-phenylacetate
CID 3755192

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R,5S)-3,5-bis[(2-methoxy-2-oxo-1-phenylethyl)carbamoyl]cyclohexanecarbonyl]amino]-2-phenylacetic acid?
The IUPAC name of 2-[[(3R,5S)-3,5-bis[(2-methoxy-2-oxo-1-phenylethyl)carbamoyl]cyclohexanecarbonyl]amino]-2-phenylacetic acid (CID 122202039) is 2-[[(3R,5S)-3,5-bis[(2-methoxy-2-oxo-1-phenylethyl)carbamoyl]cyclohexanecarbonyl]amino]-2-phenylacetic acid.
What is the SMILES notation for 2-[[(3R,5S)-3,5-bis[(2-methoxy-2-oxo-1-phenylethyl)carbamoyl]cyclohexanecarbonyl]amino]-2-phenylacetic acid?
The canonical SMILES for 2-[[(3R,5S)-3,5-bis[(2-methoxy-2-oxo-1-phenylethyl)carbamoyl]cyclohexanecarbonyl]amino]-2-phenylacetic acid is COC(=O)C(NC(=O)[C@@H]1CC(C(=O)NC(C(=O)O)c2ccccc2)C[C@H](C(=O)NC(C(=O)OC)c2ccccc2)C1)c1ccccc1.
What is the InChIKey of 2-[[(3R,5S)-3,5-bis[(2-methoxy-2-oxo-1-phenylethyl)carbamoyl]cyclohexanecarbonyl]amino]-2-phenylacetic acid?
The InChIKey is MDPVUDSUCRXZEV-HWQDDNHYSA-N. The full InChI is InChI=1S/C35H37N3O9/c1-46-34(44)28(22-14-8-4-9-15-22)37-31(40)25-18-24(30(39)36-27(33(42)43)21-12-6-3-7-13-21)19-26(20-25)32(41)38-29(35(45)47-2)23-16-10-5-11-17-23/h3-17,24-29H,18-20H2,1-2H3,(H,36,39)(H,37,40)(H,38,41)(H,42,43)/t24?,25-,26+,27?,28?,29?.
What are the key properties of 2-[[(3R,5S)-3,5-bis[(2-methoxy-2-oxo-1-phenylethyl)carbamoyl]cyclohexanecarbonyl]amino]-2-phenylacetic acid?
2-[[(3R,5S)-3,5-bis[(2-methoxy-2-oxo-1-phenylethyl)carbamoyl]cyclohexanecarbonyl]amino]-2-phenylacetic acid has a molecular weight of 643.69 g/mol, XLogP of 3.02, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R,5S)-3,5-bis[(2-methoxy-2-oxo-1-phenylethyl)carbamoyl]cyclohexanecarbonyl]amino]-2-phenylacetic acid is sourced from PubChem (CID 122202039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).