(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[[(1S,3R)-3-(pyridin-2-ylamino)cyclopentanecarbonyl]amino]phenyl]propanoic acid

C27H26Cl2N4O4 — CID 122532880

IUPAC(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[[(1S,3R)-3-(pyridin-2-ylamino)cyclopentanecarbonyl]amino]phenyl]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(NC(=O)[C@H]2CC[C@@H](Nc3ccccn3)C2)cc1)C(=O)O)c1c(Cl)cccc1Cl
InChIInChI=1S/C27H26Cl2N4O4/c28-20-4-3-5-21(29)24(20)26(35)33-22(27(36)37)14-16-7-10-18(11-8-16)32-25(34)17-9-12-19(15-17)31-23-6-1-2-13-30-23/h1-8,10-11,13,17,19,22H,9,12,14-15H2,(H,30,31)(H,32,34)(H,33,35)(H,36,37)/t17-,19+,22-/m0/s1
InChIKeyBQSJXIRLTDPTGI-KPLVRAHFSA-N
MW541.44 g/mol
LogP5.03
Rot. Bonds9

About (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[[(1S,3R)-3-(pyridin-2-ylamino)cyclopentanecarbonyl]amino]phenyl]propanoic acid

(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[[(1S,3R)-3-(pyridin-2-ylamino)cyclopentanecarbonyl]amino]phenyl]propanoic acid (PubChem CID 122532880) has the molecular formula C27H26Cl2N4O4 and a molecular weight of 541.44 g/mol. Its IUPAC name is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[[(1S,3R)-3-(pyridin-2-ylamino)cyclopentanecarbonyl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[[(1S,3R)-3-(pyridin-2-ylamino)cyclopentanecarbonyl]amino]phenyl]propanoic acid
PubChem CID122532880
Molecular FormulaC27H26Cl2N4O4
Molecular Weight541.44 g/mol
Exact Mass540.13
IUPAC Name(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[[(1S,3R)-3-(pyridin-2-ylamino)cyclopentanecarbonyl]amino]phenyl]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(NC(=O)[C@H]2CC[C@@H](Nc3ccccn3)C2)cc1)C(=O)O)c1c(Cl)cccc1Cl
InChIInChI=1S/C27H26Cl2N4O4/c28-20-4-3-5-21(29)24(20)26(35)33-22(27(36)37)14-16-7-10-18(11-8-16)32-25(34)17-9-12-19(15-17)31-23-6-1-2-13-30-23/h1-8,10-11,13,17,19,22H,9,12,14-15H2,(H,30,31)(H,32,34)(H,33,35)(H,36,37)/t17-,19+,22-/m0/s1
InChIKeyBQSJXIRLTDPTGI-KPLVRAHFSA-N
XLogP5.03
TPSA120.42 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.44
LogP ≤ 55.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2,6-dichlorobenzoyl)amino]-3-[4-[(pyridin-2-ylamino)methyl]phenyl]propanoic acid
CID 70312966
(2S)-3-[4-[[4-(diaminomethylideneamino)cyclohexanecarbonyl]amino]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
CID 122533156
(2S)-2-[(2-bromo-6-chlorobenzoyl)amino]-3-[4-[4-(pyridin-2-ylamino)butanoylamino]phenyl]propanoic acid
CID 122532866
(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-[4-(pyridin-2-ylamino)butanoylamino]phenyl]propanoic acid
CID 122533287
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-[(1S,3R)-3-(4,5-dihydro-1H-imidazol-2-ylamino)cyclopentyl]-2-oxoethyl]phenyl]propanoic acid
CID 159588765
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[methyl-[4-(pyridin-2-ylamino)butanoyl]amino]phenyl]propanoic acid
CID 122532719
(2S)-3-[4-[(2-chloro-6-methylbenzoyl)amino]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
CID 54097884
(2,2,2-trifluoroacetyl) 2-[(2,6-dichlorobenzoyl)amino]-3-[4-[[3-(pyridin-2-ylamino)cyclobutyl]oxymethyl]phenyl]propaneperoxoate
CID 142302258
2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
CID 146156541
(2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
CID 10482036
(2S)-2-[[2-(4-chlorophenyl)sulfonyl-3-pyridinyl]carbamoylamino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid
CID 69374275
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-(pyridin-2-ylamino)butanoylamino]cyclohexyl]propanoic acid
CID 122533217

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[[(1S,3R)-3-(pyridin-2-ylamino)cyclopentanecarbonyl]amino]phenyl]propanoic acid?
The IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[[(1S,3R)-3-(pyridin-2-ylamino)cyclopentanecarbonyl]amino]phenyl]propanoic acid (CID 122532880) is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[[(1S,3R)-3-(pyridin-2-ylamino)cyclopentanecarbonyl]amino]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[[(1S,3R)-3-(pyridin-2-ylamino)cyclopentanecarbonyl]amino]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[[(1S,3R)-3-(pyridin-2-ylamino)cyclopentanecarbonyl]amino]phenyl]propanoic acid is O=C(N[C@@H](Cc1ccc(NC(=O)[C@H]2CC[C@@H](Nc3ccccn3)C2)cc1)C(=O)O)c1c(Cl)cccc1Cl.
What is the InChIKey of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[[(1S,3R)-3-(pyridin-2-ylamino)cyclopentanecarbonyl]amino]phenyl]propanoic acid?
The InChIKey is BQSJXIRLTDPTGI-KPLVRAHFSA-N. The full InChI is InChI=1S/C27H26Cl2N4O4/c28-20-4-3-5-21(29)24(20)26(35)33-22(27(36)37)14-16-7-10-18(11-8-16)32-25(34)17-9-12-19(15-17)31-23-6-1-2-13-30-23/h1-8,10-11,13,17,19,22H,9,12,14-15H2,(H,30,31)(H,32,34)(H,33,35)(H,36,37)/t17-,19+,22-/m0/s1.
What are the key properties of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[[(1S,3R)-3-(pyridin-2-ylamino)cyclopentanecarbonyl]amino]phenyl]propanoic acid?
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[[(1S,3R)-3-(pyridin-2-ylamino)cyclopentanecarbonyl]amino]phenyl]propanoic acid has a molecular weight of 541.44 g/mol, XLogP of 5.03, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[[(1S,3R)-3-(pyridin-2-ylamino)cyclopentanecarbonyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 122532880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).