(2S)-2-[[(8S)-7-[(2-chloro-6-fluorophenyl)methyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid

C48H37Cl3FN3O6 — CID 58327141

IUPAC(2S)-2-[[(8S)-7-[(2-chloro-6-fluorophenyl)methyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid
SMILESN#Cc1ccc(-c2ccc(C[C@H](NC(=O)[C@@H]3Cc4cc5c(cc4CN3Cc3c(F)cccc3Cl)OC(c3ccc(OCc4ccc(Cl)c(Cl)c4)cc3)CO5)C(=O)O)cc2)cc1
InChIInChI=1S/C48H37Cl3FN3O6/c49-38-2-1-3-41(52)37(38)25-55-24-35-22-45-44(60-27-46(61-45)33-13-15-36(16-14-33)59-26-30-8-17-39(50)40(51)18-30)21-34(35)20-43(55)47(56)54-42(48(57)58)19-28-4-9-31(10-5-28)32-11-6-29(23-53)7-12-32/h1-18,21-22,42-43,46H,19-20,24-27H2,(H,54,56)(H,57,58)/t42-,43-,46?/m0/s1
InChIKeyIJJGULDXVBWFMH-JLROGJAWSA-N
MW877.20 g/mol
LogP10.16
Rot. Bonds12

About (2S)-2-[[(8S)-7-[(2-chloro-6-fluorophenyl)methyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid

(2S)-2-[[(8S)-7-[(2-chloro-6-fluorophenyl)methyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid (PubChem CID 58327141) has the molecular formula C48H37Cl3FN3O6 and a molecular weight of 877.20 g/mol. Its IUPAC name is (2S)-2-[[(8S)-7-[(2-chloro-6-fluorophenyl)methyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(8S)-7-[(2-chloro-6-fluorophenyl)methyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid
PubChem CID58327141
Molecular FormulaC48H37Cl3FN3O6
Molecular Weight877.20 g/mol
Exact Mass875.17
IUPAC Name(2S)-2-[[(8S)-7-[(2-chloro-6-fluorophenyl)methyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid
SMILESN#Cc1ccc(-c2ccc(C[C@H](NC(=O)[C@@H]3Cc4cc5c(cc4CN3Cc3c(F)cccc3Cl)OC(c3ccc(OCc4ccc(Cl)c(Cl)c4)cc3)CO5)C(=O)O)cc2)cc1
InChIInChI=1S/C48H37Cl3FN3O6/c49-38-2-1-3-41(52)37(38)25-55-24-35-22-45-44(60-27-46(61-45)33-13-15-36(16-14-33)59-26-30-8-17-39(50)40(51)18-30)21-34(35)20-43(55)47(56)54-42(48(57)58)19-28-4-9-31(10-5-28)32-11-6-29(23-53)7-12-32/h1-18,21-22,42-43,46H,19-20,24-27H2,(H,54,56)(H,57,58)/t42-,43-,46?/m0/s1
InChIKeyIJJGULDXVBWFMH-JLROGJAWSA-N
XLogP10.16
TPSA121.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.20
LogP ≤ 510.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[(8S)-7-[(2-chloro-6-fluorophenyl)methyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(8S)-7-[(2-chloro-6-fluorophenyl)methyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[(8S)-7-[(2-chloro-6-fluorophenyl)methyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid (CID 58327141) is (2S)-2-[[(8S)-7-[(2-chloro-6-fluorophenyl)methyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[(8S)-7-[(2-chloro-6-fluorophenyl)methyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[(8S)-7-[(2-chloro-6-fluorophenyl)methyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid is N#Cc1ccc(-c2ccc(C[C@H](NC(=O)[C@@H]3Cc4cc5c(cc4CN3Cc3c(F)cccc3Cl)OC(c3ccc(OCc4ccc(Cl)c(Cl)c4)cc3)CO5)C(=O)O)cc2)cc1.
What is the InChIKey of (2S)-2-[[(8S)-7-[(2-chloro-6-fluorophenyl)methyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid?
The InChIKey is IJJGULDXVBWFMH-JLROGJAWSA-N. The full InChI is InChI=1S/C48H37Cl3FN3O6/c49-38-2-1-3-41(52)37(38)25-55-24-35-22-45-44(60-27-46(61-45)33-13-15-36(16-14-33)59-26-30-8-17-39(50)40(51)18-30)21-34(35)20-43(55)47(56)54-42(48(57)58)19-28-4-9-31(10-5-28)32-11-6-29(23-53)7-12-32/h1-18,21-22,42-43,46H,19-20,24-27H2,(H,54,56)(H,57,58)/t42-,43-,46?/m0/s1.
What are the key properties of (2S)-2-[[(8S)-7-[(2-chloro-6-fluorophenyl)methyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid?
(2S)-2-[[(8S)-7-[(2-chloro-6-fluorophenyl)methyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid has a molecular weight of 877.20 g/mol, XLogP of 10.16, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(8S)-7-[(2-chloro-6-fluorophenyl)methyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid is sourced from PubChem (CID 58327141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).