(3S)-3-[[3-chloro-4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]phenyl]methyl-(cyclopropylmethyl)amino]-3-(4-chloro-3-fluorophenyl)propanoic acid;hydrochloride

C26H28Cl3FN2O5 — CID 134134906

IUPAC(3S)-3-[[3-chloro-4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]phenyl]methyl-(cyclopropylmethyl)amino]-3-(4-chloro-3-fluorophenyl)propanoic acid;hydrochloride
SMILESCl.O=C(O)C[C@@H](c1ccc(Cl)c(F)c1)N(Cc1ccc(OCCN2C(=O)CCC2=O)c(Cl)c1)CC1CC1
InChIInChI=1S/C26H27Cl2FN2O5.ClH/c27-19-5-4-18(12-21(19)29)22(13-26(34)35)30(14-16-1-2-16)15-17-3-6-23(20(28)11-17)36-10-9-31-24(32)7-8-25(31)33;/h3-6,11-12,16,22H,1-2,7-10,13-15H2,(H,34,35);1H/t22-;/m0./s1
InChIKeyRPIAOLMZGDYMQN-FTBISJDPSA-N
MW573.88 g/mol
LogP5.51
Rot. Bonds12

About (3S)-3-[[3-chloro-4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]phenyl]methyl-(cyclopropylmethyl)amino]-3-(4-chloro-3-fluorophenyl)propanoic acid;hydrochloride

(3S)-3-[[3-chloro-4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]phenyl]methyl-(cyclopropylmethyl)amino]-3-(4-chloro-3-fluorophenyl)propanoic acid;hydrochloride (PubChem CID 134134906) has the molecular formula C26H28Cl3FN2O5 and a molecular weight of 573.88 g/mol. Its IUPAC name is (3S)-3-[[3-chloro-4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]phenyl]methyl-(cyclopropylmethyl)amino]-3-(4-chloro-3-fluorophenyl)propanoic acid;hydrochloride.

Molecular Properties

Compound Name(3S)-3-[[3-chloro-4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]phenyl]methyl-(cyclopropylmethyl)amino]-3-(4-chloro-3-fluorophenyl)propanoic acid;hydrochloride
PubChem CID134134906
Molecular FormulaC26H28Cl3FN2O5
Molecular Weight573.88 g/mol
Exact Mass572.10
IUPAC Name(3S)-3-[[3-chloro-4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]phenyl]methyl-(cyclopropylmethyl)amino]-3-(4-chloro-3-fluorophenyl)propanoic acid;hydrochloride
SMILESCl.O=C(O)C[C@@H](c1ccc(Cl)c(F)c1)N(Cc1ccc(OCCN2C(=O)CCC2=O)c(Cl)c1)CC1CC1
InChIInChI=1S/C26H27Cl2FN2O5.ClH/c27-19-5-4-18(12-21(19)29)22(13-26(34)35)30(14-16-1-2-16)15-17-3-6-23(20(28)11-17)36-10-9-31-24(32)7-8-25(31)33;/h3-6,11-12,16,22H,1-2,7-10,13-15H2,(H,34,35);1H/t22-;/m0./s1
InChIKeyRPIAOLMZGDYMQN-FTBISJDPSA-N
XLogP5.51
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.88
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[3-chloro-4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]phenyl]methyl-(cyclopropylmethyl)amino]-3-(4-chloro-3-fluorophenyl)propanoic acid;hydrochloride?
The IUPAC name of (3S)-3-[[3-chloro-4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]phenyl]methyl-(cyclopropylmethyl)amino]-3-(4-chloro-3-fluorophenyl)propanoic acid;hydrochloride (CID 134134906) is (3S)-3-[[3-chloro-4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]phenyl]methyl-(cyclopropylmethyl)amino]-3-(4-chloro-3-fluorophenyl)propanoic acid;hydrochloride.
What is the SMILES notation for (3S)-3-[[3-chloro-4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]phenyl]methyl-(cyclopropylmethyl)amino]-3-(4-chloro-3-fluorophenyl)propanoic acid;hydrochloride?
The canonical SMILES for (3S)-3-[[3-chloro-4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]phenyl]methyl-(cyclopropylmethyl)amino]-3-(4-chloro-3-fluorophenyl)propanoic acid;hydrochloride is Cl.O=C(O)C[C@@H](c1ccc(Cl)c(F)c1)N(Cc1ccc(OCCN2C(=O)CCC2=O)c(Cl)c1)CC1CC1.
What is the InChIKey of (3S)-3-[[3-chloro-4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]phenyl]methyl-(cyclopropylmethyl)amino]-3-(4-chloro-3-fluorophenyl)propanoic acid;hydrochloride?
The InChIKey is RPIAOLMZGDYMQN-FTBISJDPSA-N. The full InChI is InChI=1S/C26H27Cl2FN2O5.ClH/c27-19-5-4-18(12-21(19)29)22(13-26(34)35)30(14-16-1-2-16)15-17-3-6-23(20(28)11-17)36-10-9-31-24(32)7-8-25(31)33;/h3-6,11-12,16,22H,1-2,7-10,13-15H2,(H,34,35);1H/t22-;/m0./s1.
What are the key properties of (3S)-3-[[3-chloro-4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]phenyl]methyl-(cyclopropylmethyl)amino]-3-(4-chloro-3-fluorophenyl)propanoic acid;hydrochloride?
(3S)-3-[[3-chloro-4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]phenyl]methyl-(cyclopropylmethyl)amino]-3-(4-chloro-3-fluorophenyl)propanoic acid;hydrochloride has a molecular weight of 573.88 g/mol, XLogP of 5.51, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[3-chloro-4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]phenyl]methyl-(cyclopropylmethyl)amino]-3-(4-chloro-3-fluorophenyl)propanoic acid;hydrochloride is sourced from PubChem (CID 134134906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).