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

C24H26Cl2N2O5 — CID 10174365

IUPAC(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-(methoxymethyl)cyclopentanecarbonyl]amino]propanoic acid
SMILESCOCC1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)CCCC1
InChIInChI=1S/C24H26Cl2N2O5/c1-33-14-24(11-2-3-12-24)23(32)28-19(22(30)31)13-15-7-9-16(10-8-15)27-21(29)20-17(25)5-4-6-18(20)26/h4-10,19H,2-3,11-14H2,1H3,(H,27,29)(H,28,32)(H,30,31)/t19-/m0/s1
InChIKeySKWDCRGSPKKFDG-IBGZPJMESA-N
MW493.39 g/mol
LogP4.56
Rot. Bonds9

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

(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-(methoxymethyl)cyclopentanecarbonyl]amino]propanoic acid (PubChem CID 10174365) has the molecular formula C24H26Cl2N2O5 and a molecular weight of 493.39 g/mol. Its IUPAC name is (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-(methoxymethyl)cyclopentanecarbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-(methoxymethyl)cyclopentanecarbonyl]amino]propanoic acid
PubChem CID10174365
Molecular FormulaC24H26Cl2N2O5
Molecular Weight493.39 g/mol
Exact Mass492.12
IUPAC Name(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-(methoxymethyl)cyclopentanecarbonyl]amino]propanoic acid
SMILESCOCC1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)CCCC1
InChIInChI=1S/C24H26Cl2N2O5/c1-33-14-24(11-2-3-12-24)23(32)28-19(22(30)31)13-15-7-9-16(10-8-15)27-21(29)20-17(25)5-4-6-18(20)26/h4-10,19H,2-3,11-14H2,1H3,(H,27,29)(H,28,32)(H,30,31)/t19-/m0/s1
InChIKeySKWDCRGSPKKFDG-IBGZPJMESA-N
XLogP4.56
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.39
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Related Compounds

(S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-({1-[2-(3-methyl-ureido)-ethyl]-cyclopentanecarbonyl}-amino)-propionic acid
CID 10076211
(S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{[1-(4-methanesulfonyl-butyl)-cyclobutanecarbonyl]-amino}-propionic acid
CID 10076717
(S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{[1-(2-methylsulfanyl-ethyl)-cyclopentanecarbonyl]-amino}-propionic acid
CID 10152620
(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-(2-methylsulfinylethyl)cyclopentanecarbonyl]amino]propanoic acid
CID 10174895
(S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{[1-(2-methoxy-ethyl)-cyclopentanecarbonyl]-amino}-propionic acid
CID 10196018
(S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{[1-(2-methanesulfonylamino-ethyl)-cyclopentanecarbonyl]-amino}-propionic acid
CID 10196654
(S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{[1-(2-methanesulfonyl-ethyl)-cyclopentanecarbonyl]-amino}-propionic acid
CID 10311931
(S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{[1-(4-methanesulfonyl-butyl)-cyclopentanecarbonyl]-amino}-propionic acid
CID 10312159
(S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-({1-[2-(2,2,2-trifluoro-acetylamino)-ethyl]-cyclopentanecarbonyl}-amino)-propionic acid
CID 10312191
(S)-2-(2-Chloro-6-methylbenzamido)-3-(4-(2,6-dichlorobenzamido)phenyl)propanoic acid
CID 16727128
(S)-2-{[1-(2-Azido-ethyl)-cyclopentanecarbonyl]-amino}-3-[4-(2,6-dichloro-benzoylamino)-phenyl]-propionic acid
CID 44461305
(S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-(2-ethyl-6-methyl-benzoylamino)-propionic acid
CID 44461787

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-(methoxymethyl)cyclopentanecarbonyl]amino]propanoic acid?
The IUPAC name of (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-(methoxymethyl)cyclopentanecarbonyl]amino]propanoic acid (CID 10174365) is (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-(methoxymethyl)cyclopentanecarbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-(methoxymethyl)cyclopentanecarbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-(methoxymethyl)cyclopentanecarbonyl]amino]propanoic acid is COCC1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)CCCC1.
What is the InChIKey of (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-(methoxymethyl)cyclopentanecarbonyl]amino]propanoic acid?
The InChIKey is SKWDCRGSPKKFDG-IBGZPJMESA-N. The full InChI is InChI=1S/C24H26Cl2N2O5/c1-33-14-24(11-2-3-12-24)23(32)28-19(22(30)31)13-15-7-9-16(10-8-15)27-21(29)20-17(25)5-4-6-18(20)26/h4-10,19H,2-3,11-14H2,1H3,(H,27,29)(H,28,32)(H,30,31)/t19-/m0/s1.
What are the key properties of (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-(methoxymethyl)cyclopentanecarbonyl]amino]propanoic acid?
(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-(methoxymethyl)cyclopentanecarbonyl]amino]propanoic acid has a molecular weight of 493.39 g/mol, XLogP of 4.56, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-(methoxymethyl)cyclopentanecarbonyl]amino]propanoic acid is sourced from PubChem (CID 10174365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).