2-[cyclohexyl-[2-[(2,6-dimethylphenyl)carbamoylamino]-4-phenylbenzoyl]amino]acetic acid

C30H33N3O4 — CID 69433969

IUPAC2-[cyclohexyl-[2-[(2,6-dimethylphenyl)carbamoylamino]-4-phenylbenzoyl]amino]acetic acid
SMILESCc1cccc(C)c1NC(=O)Nc1cc(-c2ccccc2)ccc1C(=O)N(CC(=O)O)C1CCCCC1
InChIInChI=1S/C30H33N3O4/c1-20-10-9-11-21(2)28(20)32-30(37)31-26-18-23(22-12-5-3-6-13-22)16-17-25(26)29(36)33(19-27(34)35)24-14-7-4-8-15-24/h3,5-6,9-13,16-18,24H,4,7-8,14-15,19H2,1-2H3,(H,34,35)(H2,31,32,37)
InChIKeyWZDPZZRIEOKRCH-UHFFFAOYSA-N
MW499.61 g/mol
LogP6.47
Rot. Bonds7

About 2-[cyclohexyl-[2-[(2,6-dimethylphenyl)carbamoylamino]-4-phenylbenzoyl]amino]acetic acid

2-[cyclohexyl-[2-[(2,6-dimethylphenyl)carbamoylamino]-4-phenylbenzoyl]amino]acetic acid (PubChem CID 69433969) has the molecular formula C30H33N3O4 and a molecular weight of 499.61 g/mol. Its IUPAC name is 2-[cyclohexyl-[2-[(2,6-dimethylphenyl)carbamoylamino]-4-phenylbenzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[cyclohexyl-[2-[(2,6-dimethylphenyl)carbamoylamino]-4-phenylbenzoyl]amino]acetic acid
PubChem CID69433969
Molecular FormulaC30H33N3O4
Molecular Weight499.61 g/mol
Exact Mass499.25
IUPAC Name2-[cyclohexyl-[2-[(2,6-dimethylphenyl)carbamoylamino]-4-phenylbenzoyl]amino]acetic acid
SMILESCc1cccc(C)c1NC(=O)Nc1cc(-c2ccccc2)ccc1C(=O)N(CC(=O)O)C1CCCCC1
InChIInChI=1S/C30H33N3O4/c1-20-10-9-11-21(2)28(20)32-30(37)31-26-18-23(22-12-5-3-6-13-22)16-17-25(26)29(36)33(19-27(34)35)24-14-7-4-8-15-24/h3,5-6,9-13,16-18,24H,4,7-8,14-15,19H2,1-2H3,(H,34,35)(H2,31,32,37)
InChIKeyWZDPZZRIEOKRCH-UHFFFAOYSA-N
XLogP6.47
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.61
LogP ≤ 56.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[cyclohexyl-[2-[(2,6-dimethylphenyl)carbamoylamino]-4-phenylbenzoyl]amino]acetic acid?
The IUPAC name of 2-[cyclohexyl-[2-[(2,6-dimethylphenyl)carbamoylamino]-4-phenylbenzoyl]amino]acetic acid (CID 69433969) is 2-[cyclohexyl-[2-[(2,6-dimethylphenyl)carbamoylamino]-4-phenylbenzoyl]amino]acetic acid.
What is the SMILES notation for 2-[cyclohexyl-[2-[(2,6-dimethylphenyl)carbamoylamino]-4-phenylbenzoyl]amino]acetic acid?
The canonical SMILES for 2-[cyclohexyl-[2-[(2,6-dimethylphenyl)carbamoylamino]-4-phenylbenzoyl]amino]acetic acid is Cc1cccc(C)c1NC(=O)Nc1cc(-c2ccccc2)ccc1C(=O)N(CC(=O)O)C1CCCCC1.
What is the InChIKey of 2-[cyclohexyl-[2-[(2,6-dimethylphenyl)carbamoylamino]-4-phenylbenzoyl]amino]acetic acid?
The InChIKey is WZDPZZRIEOKRCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O4/c1-20-10-9-11-21(2)28(20)32-30(37)31-26-18-23(22-12-5-3-6-13-22)16-17-25(26)29(36)33(19-27(34)35)24-14-7-4-8-15-24/h3,5-6,9-13,16-18,24H,4,7-8,14-15,19H2,1-2H3,(H,34,35)(H2,31,32,37).
What are the key properties of 2-[cyclohexyl-[2-[(2,6-dimethylphenyl)carbamoylamino]-4-phenylbenzoyl]amino]acetic acid?
2-[cyclohexyl-[2-[(2,6-dimethylphenyl)carbamoylamino]-4-phenylbenzoyl]amino]acetic acid has a molecular weight of 499.61 g/mol, XLogP of 6.47, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclohexyl-[2-[(2,6-dimethylphenyl)carbamoylamino]-4-phenylbenzoyl]amino]acetic acid is sourced from PubChem (CID 69433969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).