3-[(2R)-2-cyclohexyl-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methylcarbamoyl]-2,5-dihydropyrrol-1-yl]-3-oxopropanoic acid

C29H34N4O5 — CID 122181682

IUPAC3-[(2R)-2-cyclohexyl-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methylcarbamoyl]-2,5-dihydropyrrol-1-yl]-3-oxopropanoic acid
SMILESCc1ccccc1NC(=O)Nc1ccc(CNC(=O)C2=CCN(C(=O)CC(=O)O)[C@@H]2C2CCCCC2)cc1
InChIInChI=1S/C29H34N4O5/c1-19-7-5-6-10-24(19)32-29(38)31-22-13-11-20(12-14-22)18-30-28(37)23-15-16-33(25(34)17-26(35)36)27(23)21-8-3-2-4-9-21/h5-7,10-15,21,27H,2-4,8-9,16-18H2,1H3,(H,30,37)(H,35,36)(H2,31,32,38)/t27-/m1/s1
InChIKeyRRHXZTGJYDPQIM-HHHXNRCGSA-N
MW518.61 g/mol
LogP4.45
Rot. Bonds8

About 3-[(2R)-2-cyclohexyl-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methylcarbamoyl]-2,5-dihydropyrrol-1-yl]-3-oxopropanoic acid

3-[(2R)-2-cyclohexyl-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methylcarbamoyl]-2,5-dihydropyrrol-1-yl]-3-oxopropanoic acid (PubChem CID 122181682) has the molecular formula C29H34N4O5 and a molecular weight of 518.61 g/mol. Its IUPAC name is 3-[(2R)-2-cyclohexyl-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methylcarbamoyl]-2,5-dihydropyrrol-1-yl]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[(2R)-2-cyclohexyl-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methylcarbamoyl]-2,5-dihydropyrrol-1-yl]-3-oxopropanoic acid
PubChem CID122181682
Molecular FormulaC29H34N4O5
Molecular Weight518.61 g/mol
Exact Mass518.25
IUPAC Name3-[(2R)-2-cyclohexyl-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methylcarbamoyl]-2,5-dihydropyrrol-1-yl]-3-oxopropanoic acid
SMILESCc1ccccc1NC(=O)Nc1ccc(CNC(=O)C2=CCN(C(=O)CC(=O)O)[C@@H]2C2CCCCC2)cc1
InChIInChI=1S/C29H34N4O5/c1-19-7-5-6-10-24(19)32-29(38)31-22-13-11-20(12-14-22)18-30-28(37)23-15-16-33(25(34)17-26(35)36)27(23)21-8-3-2-4-9-21/h5-7,10-15,21,27H,2-4,8-9,16-18H2,1H3,(H,30,37)(H,35,36)(H2,31,32,38)/t27-/m1/s1
InChIKeyRRHXZTGJYDPQIM-HHHXNRCGSA-N
XLogP4.45
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.61
LogP ≤ 54.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-cyclohexyl-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methylcarbamoyl]-2,5-dihydropyrrol-1-yl]-3-oxopropanoic acid?
The IUPAC name of 3-[(2R)-2-cyclohexyl-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methylcarbamoyl]-2,5-dihydropyrrol-1-yl]-3-oxopropanoic acid (CID 122181682) is 3-[(2R)-2-cyclohexyl-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methylcarbamoyl]-2,5-dihydropyrrol-1-yl]-3-oxopropanoic acid.
What is the SMILES notation for 3-[(2R)-2-cyclohexyl-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methylcarbamoyl]-2,5-dihydropyrrol-1-yl]-3-oxopropanoic acid?
The canonical SMILES for 3-[(2R)-2-cyclohexyl-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methylcarbamoyl]-2,5-dihydropyrrol-1-yl]-3-oxopropanoic acid is Cc1ccccc1NC(=O)Nc1ccc(CNC(=O)C2=CCN(C(=O)CC(=O)O)[C@@H]2C2CCCCC2)cc1.
What is the InChIKey of 3-[(2R)-2-cyclohexyl-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methylcarbamoyl]-2,5-dihydropyrrol-1-yl]-3-oxopropanoic acid?
The InChIKey is RRHXZTGJYDPQIM-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H34N4O5/c1-19-7-5-6-10-24(19)32-29(38)31-22-13-11-20(12-14-22)18-30-28(37)23-15-16-33(25(34)17-26(35)36)27(23)21-8-3-2-4-9-21/h5-7,10-15,21,27H,2-4,8-9,16-18H2,1H3,(H,30,37)(H,35,36)(H2,31,32,38)/t27-/m1/s1.
What are the key properties of 3-[(2R)-2-cyclohexyl-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methylcarbamoyl]-2,5-dihydropyrrol-1-yl]-3-oxopropanoic acid?
3-[(2R)-2-cyclohexyl-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methylcarbamoyl]-2,5-dihydropyrrol-1-yl]-3-oxopropanoic acid has a molecular weight of 518.61 g/mol, XLogP of 4.45, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-cyclohexyl-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methylcarbamoyl]-2,5-dihydropyrrol-1-yl]-3-oxopropanoic acid is sourced from PubChem (CID 122181682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).