2-(diethylamino)ethyl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate;hydrochloride

C30H33Cl4N3O4 — CID 11563635

IUPAC2-(diethylamino)ethyl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate;hydrochloride
SMILESCCN(CC)CCOC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)c1c(C)cccc1Cl.Cl
InChIInChI=1S/C30H32Cl3N3O4.ClH/c1-4-36(5-2)16-17-40-30(39)25(35-28(37)26-19(3)8-6-9-22(26)31)18-20-12-14-21(15-13-20)34-29(38)27-23(32)10-7-11-24(27)33;/h6-15,25H,4-5,16-18H2,1-3H3,(H,34,38)(H,35,37);1H/t25-;/m0./s1
InChIKeyCNNHYZRRGXZIIA-UQIIZPHYSA-N
MW641.42 g/mol
LogP6.86
Rot. Bonds12

About 2-(diethylamino)ethyl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate;hydrochloride

2-(diethylamino)ethyl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate;hydrochloride (PubChem CID 11563635) has the molecular formula C30H33Cl4N3O4 and a molecular weight of 641.42 g/mol. Its IUPAC name is 2-(diethylamino)ethyl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate;hydrochloride.

Molecular Properties

Compound Name2-(diethylamino)ethyl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate;hydrochloride
PubChem CID11563635
Molecular FormulaC30H33Cl4N3O4
Molecular Weight641.42 g/mol
Exact Mass639.12
IUPAC Name2-(diethylamino)ethyl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate;hydrochloride
SMILESCCN(CC)CCOC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)c1c(C)cccc1Cl.Cl
InChIInChI=1S/C30H32Cl3N3O4.ClH/c1-4-36(5-2)16-17-40-30(39)25(35-28(37)26-19(3)8-6-9-22(26)31)18-20-12-14-21(15-13-20)34-29(38)27-23(32)10-7-11-24(27)33;/h6-15,25H,4-5,16-18H2,1-3H3,(H,34,38)(H,35,37);1H/t25-;/m0./s1
InChIKeyCNNHYZRRGXZIIA-UQIIZPHYSA-N
XLogP6.86
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.42
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{[1-(2-methoxy-ethyl)-cyclopentanecarbonyl]-amino}-propionic acid
CID 10196018
(S)-2-(2-Chloro-6-methylbenzamido)-3-(4-(2,6-dichlorobenzamido)phenyl)propanoic acid
CID 16727128
(S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-(2-ethyl-6-methyl-benzoylamino)-propionic acid
CID 44461787
Valategrast
CID 11563636
(S)-2-(2-Bromo-6-methyl-benzoylamino)-3-[4-(2,6-dichloro-benzoylamino)-phenyl]-propionic acid
CID 9807600
(S)-2-[((S)-1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)-amino]-3-[4-(2,6-dichloro-benzoylamino)-phenyl]-propionic acid
CID 9829096
(S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-[(1-methoxymethyl-cyclopentanecarbonyl)-amino]-propionic acid
CID 10174365
(S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{[1-(4-hydroxy-butyl)-cyclopentanecarbonyl]-amino}-propionic acid
CID 10174690
(S)-2-{[1-(2-Acetylamino-ethyl)-cyclopentanecarbonyl]-amino}-3-[4-(2,6-dichloro-benzoylamino)-phenyl]-propionic acid
CID 10239567
(S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{[1-(4-methoxy-butyl)-cyclopentanecarbonyl]-amino}-propionic acid
CID 10239587
(S)-2-[(1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)-amino]-3-[4-(2,6-dichloro-benzoylamino)-phenyl]-propionic acid
CID 10257083
(S)-2-[(1-But-3-enyl-cyclopentanecarbonyl)-amino]-3-[4-(2,6-dichloro-benzoylamino)-phenyl]-propionic acid
CID 10311341

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate;hydrochloride?
The IUPAC name of 2-(diethylamino)ethyl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate;hydrochloride (CID 11563635) is 2-(diethylamino)ethyl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate;hydrochloride.
What is the SMILES notation for 2-(diethylamino)ethyl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate;hydrochloride?
The canonical SMILES for 2-(diethylamino)ethyl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate;hydrochloride is CCN(CC)CCOC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)c1c(C)cccc1Cl.Cl.
What is the InChIKey of 2-(diethylamino)ethyl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate;hydrochloride?
The InChIKey is CNNHYZRRGXZIIA-UQIIZPHYSA-N. The full InChI is InChI=1S/C30H32Cl3N3O4.ClH/c1-4-36(5-2)16-17-40-30(39)25(35-28(37)26-19(3)8-6-9-22(26)31)18-20-12-14-21(15-13-20)34-29(38)27-23(32)10-7-11-24(27)33;/h6-15,25H,4-5,16-18H2,1-3H3,(H,34,38)(H,35,37);1H/t25-;/m0./s1.
What are the key properties of 2-(diethylamino)ethyl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate;hydrochloride?
2-(diethylamino)ethyl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate;hydrochloride has a molecular weight of 641.42 g/mol, XLogP of 6.86, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate;hydrochloride is sourced from PubChem (CID 11563635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).