(2S)-2-[[amino-[2-(cyclohexylmethylcarbamoyl)anilino]methylidene]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid

C31H33Cl2N5O4 — CID 10232598

IUPAC(2S)-2-[[amino-[2-(cyclohexylmethylcarbamoyl)anilino]methylidene]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid
SMILESN/C(=N\[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(=O)O)Nc1ccccc1C(=O)NCC1CCCCC1
InChIInChI=1S/C31H33Cl2N5O4/c32-23-10-6-11-24(33)27(23)29(40)36-21-15-13-19(14-16-21)17-26(30(41)42)38-31(34)37-25-12-5-4-9-22(25)28(39)35-18-20-7-2-1-3-8-20/h4-6,9-16,20,26H,1-3,7-8,17-18H2,(H,35,39)(H,36,40)(H,41,42)(H3,34,37,38)/t26-/m0/s1
InChIKeyQUEWSEUPAKCWCG-SANMLTNESA-N
MW610.54 g/mol
LogP5.98
Rot. Bonds10

About (2S)-2-[[amino-[2-(cyclohexylmethylcarbamoyl)anilino]methylidene]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid

(2S)-2-[[amino-[2-(cyclohexylmethylcarbamoyl)anilino]methylidene]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid (PubChem CID 10232598) has the molecular formula C31H33Cl2N5O4 and a molecular weight of 610.54 g/mol. Its IUPAC name is (2S)-2-[[amino-[2-(cyclohexylmethylcarbamoyl)anilino]methylidene]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[amino-[2-(cyclohexylmethylcarbamoyl)anilino]methylidene]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid
PubChem CID10232598
Molecular FormulaC31H33Cl2N5O4
Molecular Weight610.54 g/mol
Exact Mass609.19
IUPAC Name(2S)-2-[[amino-[2-(cyclohexylmethylcarbamoyl)anilino]methylidene]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid
SMILESN/C(=N\[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(=O)O)Nc1ccccc1C(=O)NCC1CCCCC1
InChIInChI=1S/C31H33Cl2N5O4/c32-23-10-6-11-24(33)27(23)29(40)36-21-15-13-19(14-16-21)17-26(30(41)42)38-31(34)37-25-12-5-4-9-22(25)28(39)35-18-20-7-2-1-3-8-20/h4-6,9-16,20,26H,1-3,7-8,17-18H2,(H,35,39)(H,36,40)(H,41,42)(H3,34,37,38)/t26-/m0/s1
InChIKeyQUEWSEUPAKCWCG-SANMLTNESA-N
XLogP5.98
TPSA145.91 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.54
LogP ≤ 55.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[amino-[2-(cyclohexylmethylcarbamoyl)anilino]methylidene]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[amino-[2-(cyclohexylmethylcarbamoyl)anilino]methylidene]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid (CID 10232598) is (2S)-2-[[amino-[2-(cyclohexylmethylcarbamoyl)anilino]methylidene]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[amino-[2-(cyclohexylmethylcarbamoyl)anilino]methylidene]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[amino-[2-(cyclohexylmethylcarbamoyl)anilino]methylidene]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid is N/C(=N\[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(=O)O)Nc1ccccc1C(=O)NCC1CCCCC1.
What is the InChIKey of (2S)-2-[[amino-[2-(cyclohexylmethylcarbamoyl)anilino]methylidene]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid?
The InChIKey is QUEWSEUPAKCWCG-SANMLTNESA-N. The full InChI is InChI=1S/C31H33Cl2N5O4/c32-23-10-6-11-24(33)27(23)29(40)36-21-15-13-19(14-16-21)17-26(30(41)42)38-31(34)37-25-12-5-4-9-22(25)28(39)35-18-20-7-2-1-3-8-20/h4-6,9-16,20,26H,1-3,7-8,17-18H2,(H,35,39)(H,36,40)(H,41,42)(H3,34,37,38)/t26-/m0/s1.
What are the key properties of (2S)-2-[[amino-[2-(cyclohexylmethylcarbamoyl)anilino]methylidene]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid?
(2S)-2-[[amino-[2-(cyclohexylmethylcarbamoyl)anilino]methylidene]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid has a molecular weight of 610.54 g/mol, XLogP of 5.98, 10 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[amino-[2-(cyclohexylmethylcarbamoyl)anilino]methylidene]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid is sourced from PubChem (CID 10232598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).