(2S)-2-[(2-bromo-6-chlorobenzoyl)amino]-3-[4-[4-(pyridin-2-ylamino)butanoylamino]phenyl]propanoic acid

C25H24BrClN4O4 — CID 122532866

IUPAC(2S)-2-[(2-bromo-6-chlorobenzoyl)amino]-3-[4-[4-(pyridin-2-ylamino)butanoylamino]phenyl]propanoic acid
SMILESO=C(CCCNc1ccccn1)Nc1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Br)C(=O)O)cc1
InChIInChI=1S/C25H24BrClN4O4/c26-18-5-3-6-19(27)23(18)24(33)31-20(25(34)35)15-16-9-11-17(12-10-16)30-22(32)8-4-14-29-21-7-1-2-13-28-21/h1-3,5-7,9-13,20H,4,8,14-15H2,(H,28,29)(H,30,32)(H,31,33)(H,34,35)/t20-/m0/s1
InChIKeyARYDMXUQTGQWHQ-FQEVSTJZSA-N
MW559.85 g/mol
LogP4.75
Rot. Bonds11

About (2S)-2-[(2-bromo-6-chlorobenzoyl)amino]-3-[4-[4-(pyridin-2-ylamino)butanoylamino]phenyl]propanoic acid

(2S)-2-[(2-bromo-6-chlorobenzoyl)amino]-3-[4-[4-(pyridin-2-ylamino)butanoylamino]phenyl]propanoic acid (PubChem CID 122532866) has the molecular formula C25H24BrClN4O4 and a molecular weight of 559.85 g/mol. Its IUPAC name is (2S)-2-[(2-bromo-6-chlorobenzoyl)amino]-3-[4-[4-(pyridin-2-ylamino)butanoylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-bromo-6-chlorobenzoyl)amino]-3-[4-[4-(pyridin-2-ylamino)butanoylamino]phenyl]propanoic acid
PubChem CID122532866
Molecular FormulaC25H24BrClN4O4
Molecular Weight559.85 g/mol
Exact Mass558.07
IUPAC Name(2S)-2-[(2-bromo-6-chlorobenzoyl)amino]-3-[4-[4-(pyridin-2-ylamino)butanoylamino]phenyl]propanoic acid
SMILESO=C(CCCNc1ccccn1)Nc1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Br)C(=O)O)cc1
InChIInChI=1S/C25H24BrClN4O4/c26-18-5-3-6-19(27)23(18)24(33)31-20(25(34)35)15-16-9-11-17(12-10-16)30-22(32)8-4-14-29-21-7-1-2-13-28-21/h1-3,5-7,9-13,20H,4,8,14-15H2,(H,28,29)(H,30,32)(H,31,33)(H,34,35)/t20-/m0/s1
InChIKeyARYDMXUQTGQWHQ-FQEVSTJZSA-N
XLogP4.75
TPSA120.42 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.85
LogP ≤ 54.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-[4-(pyridin-2-ylamino)butanoylamino]phenyl]propanoic acid
CID 122533287
(2S)-2-(naphthalene-1-carbonylamino)-3-[4-[4-(pyridin-2-ylamino)butanoylamino]phenyl]propanoic acid
CID 122533174
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[methyl-[4-(pyridin-2-ylamino)butanoyl]amino]phenyl]propanoic acid
CID 122532719
2-[(2,6-dichlorobenzoyl)amino]-3-[4-[(pyridin-2-ylamino)methyl]phenyl]propanoic acid
CID 70312966
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[[(1S,3R)-3-(pyridin-2-ylamino)cyclopentanecarbonyl]amino]phenyl]propanoic acid
CID 122532880
(2S)-2-[(2,6-dimethoxybenzoyl)amino]-3-[4-[2-oxo-5-(pyridin-2-ylamino)pentyl]phenyl]propanoic acid
CID 146685219
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-(pyridin-2-ylamino)butanoylamino]cyclohexyl]propanoic acid
CID 122533217
methyl (2R)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(pyridin-2-ylamino)ethoxy]phenyl]propanoate
CID 42632602
(2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[5-[4-(pyridin-2-ylamino)butyl]-1,3-oxazol-2-yl]propanoic acid
CID 145154147
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-(pyridin-2-ylamino)propyl]triazol-1-yl]propanoic acid
CID 122532708
(2S)-3-[4-[(2-chloro-6-methylbenzoyl)amino]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
CID 54097884
2-(diethylamino)ethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]propanoate
CID 69244240

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-bromo-6-chlorobenzoyl)amino]-3-[4-[4-(pyridin-2-ylamino)butanoylamino]phenyl]propanoic acid?
The IUPAC name of (2S)-2-[(2-bromo-6-chlorobenzoyl)amino]-3-[4-[4-(pyridin-2-ylamino)butanoylamino]phenyl]propanoic acid (CID 122532866) is (2S)-2-[(2-bromo-6-chlorobenzoyl)amino]-3-[4-[4-(pyridin-2-ylamino)butanoylamino]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2-bromo-6-chlorobenzoyl)amino]-3-[4-[4-(pyridin-2-ylamino)butanoylamino]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[(2-bromo-6-chlorobenzoyl)amino]-3-[4-[4-(pyridin-2-ylamino)butanoylamino]phenyl]propanoic acid is O=C(CCCNc1ccccn1)Nc1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Br)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[(2-bromo-6-chlorobenzoyl)amino]-3-[4-[4-(pyridin-2-ylamino)butanoylamino]phenyl]propanoic acid?
The InChIKey is ARYDMXUQTGQWHQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H24BrClN4O4/c26-18-5-3-6-19(27)23(18)24(33)31-20(25(34)35)15-16-9-11-17(12-10-16)30-22(32)8-4-14-29-21-7-1-2-13-28-21/h1-3,5-7,9-13,20H,4,8,14-15H2,(H,28,29)(H,30,32)(H,31,33)(H,34,35)/t20-/m0/s1.
What are the key properties of (2S)-2-[(2-bromo-6-chlorobenzoyl)amino]-3-[4-[4-(pyridin-2-ylamino)butanoylamino]phenyl]propanoic acid?
(2S)-2-[(2-bromo-6-chlorobenzoyl)amino]-3-[4-[4-(pyridin-2-ylamino)butanoylamino]phenyl]propanoic acid has a molecular weight of 559.85 g/mol, XLogP of 4.75, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-bromo-6-chlorobenzoyl)amino]-3-[4-[4-(pyridin-2-ylamino)butanoylamino]phenyl]propanoic acid is sourced from PubChem (CID 122532866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).