(2S)-2-[[1-(2-aminoethyl)cyclopentanecarbonyl]-methylamino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid

C25H29Cl2N3O4 — CID 142645773

IUPAC(2S)-2-[[1-(2-aminoethyl)cyclopentanecarbonyl]-methylamino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid
SMILESCN(C(=O)C1(CCN)CCCC1)[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(=O)O
InChIInChI=1S/C25H29Cl2N3O4/c1-30(24(34)25(13-14-28)11-2-3-12-25)20(23(32)33)15-16-7-9-17(10-8-16)29-22(31)21-18(26)5-4-6-19(21)27/h4-10,20H,2-3,11-15,28H2,1H3,(H,29,31)(H,32,33)/t20-/m0/s1
InChIKeyQPLVEBNMWIDWRW-FQEVSTJZSA-N
MW506.43 g/mol
LogP4.61
Rot. Bonds9

About (2S)-2-[[1-(2-aminoethyl)cyclopentanecarbonyl]-methylamino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid

(2S)-2-[[1-(2-aminoethyl)cyclopentanecarbonyl]-methylamino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid (PubChem CID 142645773) has the molecular formula C25H29Cl2N3O4 and a molecular weight of 506.43 g/mol. Its IUPAC name is (2S)-2-[[1-(2-aminoethyl)cyclopentanecarbonyl]-methylamino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-(2-aminoethyl)cyclopentanecarbonyl]-methylamino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid
PubChem CID142645773
Molecular FormulaC25H29Cl2N3O4
Molecular Weight506.43 g/mol
Exact Mass505.15
IUPAC Name(2S)-2-[[1-(2-aminoethyl)cyclopentanecarbonyl]-methylamino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid
SMILESCN(C(=O)C1(CCN)CCCC1)[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(=O)O
InChIInChI=1S/C25H29Cl2N3O4/c1-30(24(34)25(13-14-28)11-2-3-12-25)20(23(32)33)15-16-7-9-17(10-8-16)29-22(31)21-18(26)5-4-6-19(21)27/h4-10,20H,2-3,11-15,28H2,1H3,(H,29,31)(H,32,33)/t20-/m0/s1
InChIKeyQPLVEBNMWIDWRW-FQEVSTJZSA-N
XLogP4.61
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.43
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[1-(2-aminoethyl)cyclopentanecarbonyl]-methylamino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid with MolForge

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Related Compounds

3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-[2-(methylcarbamoylamino)ethyl]cyclopentanecarbonyl]amino]propanoic acid;methyl 2-[[1-(2-aminoethyl)cyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate
CID 162002556
methyl 2-[[1-(2-aminoethyl)cyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate;methyl 2-[[1-(2-azidoethyl)cyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate
CID 161487501
3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-[(4-methoxyphenyl)methyl]cyclohexanecarbonyl]amino]propanoic acid
CID 22660197
(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-[2-(methanesulfonamido)ethyl]cyclopentanecarbonyl]amino]propanoic acid
CID 10196654
2,6-dichloro-N-[4-[2-[[1-(3-methylsulfanylpropyl)cyclopentanecarbonyl]amino]propyl]phenyl]benzamide
CID 23531232
2,6-dichloro-N-[4-[2-[[1-(3-methylsulfonylpropyl)cyclopentanecarbonyl]amino]propyl]phenyl]benzamide
CID 23531234
3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-[(4-methoxyphenyl)methyl]cyclohexanecarbonyl]amino]propanoic acid;molecular hydrogen
CID 158017160
2,6-dichloro-N-[4-[2-[[1-(2-methoxyethyl)cyclopentanecarbothioyl]amino]-3-oxobutyl]phenyl]benzamide
CID 22954332
2,6-dichloro-N-[4-[2-[[1-(4-methylsulfanylbutyl)cyclopentanecarbonyl]amino]propyl]phenyl]benzamide
CID 23531245
methyl 2-[[1-(4-aminobutyl)cyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate;methyl 2-[[1-(4-azidobutyl)cyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate
CID 159461712
methyl 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-[2-[(4-methoxybenzoyl)amino]ethyl]cyclopentanecarbonyl]amino]propanoate
CID 22660133
(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-(2-methylsulfanylethyl)cyclopentanecarbonyl]amino]propanoic acid;(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-(2-methylsulfinylethyl)cyclopentanecarbonyl]amino]propanoic acid
CID 159448138

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-(2-aminoethyl)cyclopentanecarbonyl]-methylamino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[1-(2-aminoethyl)cyclopentanecarbonyl]-methylamino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid (CID 142645773) is (2S)-2-[[1-(2-aminoethyl)cyclopentanecarbonyl]-methylamino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[1-(2-aminoethyl)cyclopentanecarbonyl]-methylamino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[1-(2-aminoethyl)cyclopentanecarbonyl]-methylamino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid is CN(C(=O)C1(CCN)CCCC1)[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[1-(2-aminoethyl)cyclopentanecarbonyl]-methylamino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid?
The InChIKey is QPLVEBNMWIDWRW-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H29Cl2N3O4/c1-30(24(34)25(13-14-28)11-2-3-12-25)20(23(32)33)15-16-7-9-17(10-8-16)29-22(31)21-18(26)5-4-6-19(21)27/h4-10,20H,2-3,11-15,28H2,1H3,(H,29,31)(H,32,33)/t20-/m0/s1.
What are the key properties of (2S)-2-[[1-(2-aminoethyl)cyclopentanecarbonyl]-methylamino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid?
(2S)-2-[[1-(2-aminoethyl)cyclopentanecarbonyl]-methylamino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid has a molecular weight of 506.43 g/mol, XLogP of 4.61, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-(2-aminoethyl)cyclopentanecarbonyl]-methylamino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid is sourced from PubChem (CID 142645773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).