(2R)-3-[[4-[[N-[(4-bromo-3-chlorophenyl)carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid

C30H29BrClN3O5 — CID 59062525

IUPAC(2R)-3-[[4-[[N-[(4-bromo-3-chlorophenyl)carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
SMILESO=C(NC[C@@H](O)C(=O)O)c1ccc(CN(C(=O)Nc2ccc(Br)c(Cl)c2)c2ccc(C3=CCCCC3)cc2)cc1
InChIInChI=1S/C30H29BrClN3O5/c31-25-15-12-23(16-26(25)32)34-30(40)35(24-13-10-21(11-14-24)20-4-2-1-3-5-20)18-19-6-8-22(9-7-19)28(37)33-17-27(36)29(38)39/h4,6-16,27,36H,1-3,5,17-18H2,(H,33,37)(H,34,40)(H,38,39)/t27-/m1/s1
InChIKeyJHNVYDYUSVSTMP-HHHXNRCGSA-N
MW626.94 g/mol
LogP6.47
Rot. Bonds9

About (2R)-3-[[4-[[N-[(4-bromo-3-chlorophenyl)carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid

(2R)-3-[[4-[[N-[(4-bromo-3-chlorophenyl)carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid (PubChem CID 59062525) has the molecular formula C30H29BrClN3O5 and a molecular weight of 626.94 g/mol. Its IUPAC name is (2R)-3-[[4-[[N-[(4-bromo-3-chlorophenyl)carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name(2R)-3-[[4-[[N-[(4-bromo-3-chlorophenyl)carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
PubChem CID59062525
Molecular FormulaC30H29BrClN3O5
Molecular Weight626.94 g/mol
Exact Mass625.10
IUPAC Name(2R)-3-[[4-[[N-[(4-bromo-3-chlorophenyl)carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
SMILESO=C(NC[C@@H](O)C(=O)O)c1ccc(CN(C(=O)Nc2ccc(Br)c(Cl)c2)c2ccc(C3=CCCCC3)cc2)cc1
InChIInChI=1S/C30H29BrClN3O5/c31-25-15-12-23(16-26(25)32)34-30(40)35(24-13-10-21(11-14-24)20-4-2-1-3-5-20)18-19-6-8-22(9-7-19)28(37)33-17-27(36)29(38)39/h4,6-16,27,36H,1-3,5,17-18H2,(H,33,37)(H,34,40)(H,38,39)/t27-/m1/s1
InChIKeyJHNVYDYUSVSTMP-HHHXNRCGSA-N
XLogP6.47
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.94
LogP ≤ 56.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2R)-3-[[4-[[N-[(4-bromo-3-chlorophenyl)carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid with MolForge

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Related Compounds

3-[[4-[[4-(cyclohexen-1-yl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid;propan-2-ol
CID 67484817
3-[[4-[[4-(cyclohexen-1-yl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid;ethoxyethane
CID 67484641
(2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[(4-methyl-3-methylsulfonylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 59062492
(2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[1-(3,4-dichlorophenyl)ethylcarbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 59062659
3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-methylsulfonyl-4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 23396033
3-[[4-[[4-(cyclohexen-1-yl)-N-[(4-sulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid
CID 87419420
3-[[4-[[4-(cyclohexen-1-yl)phenyl]-[(3,4-dichlorophenyl)carbamoylamino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 22311159
3-[[4-[[4-(cyclohexen-1-yl)-N-[(4-fluoro-3-nitrophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid
CID 20584921
3-[[4-[[4-(cyclohexen-1-yl)-N-[(3-methylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid;methane
CID 161429632
methyl (2S)-3-[[4-[[4-(cyclohexen-1-yl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoate
CID 87417997
(2R)-3-[[4-[[N-[[3-(1,3-benzoxazol-2-yl)-4-(trifluoromethoxy)phenyl]carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 59062675
3-[[4-[[4-(cyclohexen-1-yl)-N-[(3-nitrophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid
CID 20584906

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[4-[[N-[(4-bromo-3-chlorophenyl)carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
The IUPAC name of (2R)-3-[[4-[[N-[(4-bromo-3-chlorophenyl)carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid (CID 59062525) is (2R)-3-[[4-[[N-[(4-bromo-3-chlorophenyl)carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid.
What is the SMILES notation for (2R)-3-[[4-[[N-[(4-bromo-3-chlorophenyl)carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
The canonical SMILES for (2R)-3-[[4-[[N-[(4-bromo-3-chlorophenyl)carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid is O=C(NC[C@@H](O)C(=O)O)c1ccc(CN(C(=O)Nc2ccc(Br)c(Cl)c2)c2ccc(C3=CCCCC3)cc2)cc1.
What is the InChIKey of (2R)-3-[[4-[[N-[(4-bromo-3-chlorophenyl)carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
The InChIKey is JHNVYDYUSVSTMP-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H29BrClN3O5/c31-25-15-12-23(16-26(25)32)34-30(40)35(24-13-10-21(11-14-24)20-4-2-1-3-5-20)18-19-6-8-22(9-7-19)28(37)33-17-27(36)29(38)39/h4,6-16,27,36H,1-3,5,17-18H2,(H,33,37)(H,34,40)(H,38,39)/t27-/m1/s1.
What are the key properties of (2R)-3-[[4-[[N-[(4-bromo-3-chlorophenyl)carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
(2R)-3-[[4-[[N-[(4-bromo-3-chlorophenyl)carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid has a molecular weight of 626.94 g/mol, XLogP of 6.47, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[[4-[[N-[(4-bromo-3-chlorophenyl)carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 59062525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).