(2S)-2-[[(3S,8S)-7-(cyclobutylcarbamoyl)-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-[(2,3-dimethyl-4-pyridinyl)oxy]phenyl]propanoic acid

C46H44Cl2N4O8 — CID 58327068

IUPAC(2S)-2-[[(3S,8S)-7-(cyclobutylcarbamoyl)-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-[(2,3-dimethyl-4-pyridinyl)oxy]phenyl]propanoic acid
SMILESCc1nccc(Oc2ccc(C[C@H](NC(=O)[C@@H]3Cc4cc5c(cc4CN3C(=O)NC3CCC3)O[C@@H](c3ccc(OCc4ccc(Cl)c(Cl)c4)cc3)CO5)C(=O)O)cc2)c1C
InChIInChI=1S/C46H44Cl2N4O8/c1-26-27(2)49-17-16-40(26)59-35-11-6-28(7-12-35)19-38(45(54)55)51-44(53)39-20-31-21-41-42(22-32(31)23-52(39)46(56)50-33-4-3-5-33)60-43(25-58-41)30-9-13-34(14-10-30)57-24-29-8-15-36(47)37(48)18-29/h6-18,21-22,33,38-39,43H,3-5,19-20,23-25H2,1-2H3,(H,50,56)(H,51,53)(H,54,55)/t38-,39-,43+/m0/s1
InChIKeySYXUICGATKOVES-TYQMUXPXSA-N
MW851.78 g/mol
LogP8.69
Rot. Bonds12

About (2S)-2-[[(3S,8S)-7-(cyclobutylcarbamoyl)-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-[(2,3-dimethyl-4-pyridinyl)oxy]phenyl]propanoic acid

(2S)-2-[[(3S,8S)-7-(cyclobutylcarbamoyl)-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-[(2,3-dimethyl-4-pyridinyl)oxy]phenyl]propanoic acid (PubChem CID 58327068) has the molecular formula C46H44Cl2N4O8 and a molecular weight of 851.78 g/mol. Its IUPAC name is (2S)-2-[[(3S,8S)-7-(cyclobutylcarbamoyl)-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-[(2,3-dimethyl-4-pyridinyl)oxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(3S,8S)-7-(cyclobutylcarbamoyl)-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-[(2,3-dimethyl-4-pyridinyl)oxy]phenyl]propanoic acid
PubChem CID58327068
Molecular FormulaC46H44Cl2N4O8
Molecular Weight851.78 g/mol
Exact Mass850.25
IUPAC Name(2S)-2-[[(3S,8S)-7-(cyclobutylcarbamoyl)-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-[(2,3-dimethyl-4-pyridinyl)oxy]phenyl]propanoic acid
SMILESCc1nccc(Oc2ccc(C[C@H](NC(=O)[C@@H]3Cc4cc5c(cc4CN3C(=O)NC3CCC3)O[C@@H](c3ccc(OCc4ccc(Cl)c(Cl)c4)cc3)CO5)C(=O)O)cc2)c1C
InChIInChI=1S/C46H44Cl2N4O8/c1-26-27(2)49-17-16-40(26)59-35-11-6-28(7-12-35)19-38(45(54)55)51-44(53)39-20-31-21-41-42(22-32(31)23-52(39)46(56)50-33-4-3-5-33)60-43(25-58-41)30-9-13-34(14-10-30)57-24-29-8-15-36(47)37(48)18-29/h6-18,21-22,33,38-39,43H,3-5,19-20,23-25H2,1-2H3,(H,50,56)(H,51,53)(H,54,55)/t38-,39-,43+/m0/s1
InChIKeySYXUICGATKOVES-TYQMUXPXSA-N
XLogP8.69
TPSA148.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.78
LogP ≤ 58.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[(3S,8S)-7-(cyclobutylcarbamoyl)-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-[(2,3-dimethyl-4-pyridinyl)oxy]phenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3S,8S)-7-(cyclobutylcarbamoyl)-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-[(2,3-dimethyl-4-pyridinyl)oxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[(3S,8S)-7-(cyclobutylcarbamoyl)-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-[(2,3-dimethyl-4-pyridinyl)oxy]phenyl]propanoic acid (CID 58327068) is (2S)-2-[[(3S,8S)-7-(cyclobutylcarbamoyl)-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-[(2,3-dimethyl-4-pyridinyl)oxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[(3S,8S)-7-(cyclobutylcarbamoyl)-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-[(2,3-dimethyl-4-pyridinyl)oxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[(3S,8S)-7-(cyclobutylcarbamoyl)-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-[(2,3-dimethyl-4-pyridinyl)oxy]phenyl]propanoic acid is Cc1nccc(Oc2ccc(C[C@H](NC(=O)[C@@H]3Cc4cc5c(cc4CN3C(=O)NC3CCC3)O[C@@H](c3ccc(OCc4ccc(Cl)c(Cl)c4)cc3)CO5)C(=O)O)cc2)c1C.
What is the InChIKey of (2S)-2-[[(3S,8S)-7-(cyclobutylcarbamoyl)-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-[(2,3-dimethyl-4-pyridinyl)oxy]phenyl]propanoic acid?
The InChIKey is SYXUICGATKOVES-TYQMUXPXSA-N. The full InChI is InChI=1S/C46H44Cl2N4O8/c1-26-27(2)49-17-16-40(26)59-35-11-6-28(7-12-35)19-38(45(54)55)51-44(53)39-20-31-21-41-42(22-32(31)23-52(39)46(56)50-33-4-3-5-33)60-43(25-58-41)30-9-13-34(14-10-30)57-24-29-8-15-36(47)37(48)18-29/h6-18,21-22,33,38-39,43H,3-5,19-20,23-25H2,1-2H3,(H,50,56)(H,51,53)(H,54,55)/t38-,39-,43+/m0/s1.
What are the key properties of (2S)-2-[[(3S,8S)-7-(cyclobutylcarbamoyl)-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-[(2,3-dimethyl-4-pyridinyl)oxy]phenyl]propanoic acid?
(2S)-2-[[(3S,8S)-7-(cyclobutylcarbamoyl)-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-[(2,3-dimethyl-4-pyridinyl)oxy]phenyl]propanoic acid has a molecular weight of 851.78 g/mol, XLogP of 8.69, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3S,8S)-7-(cyclobutylcarbamoyl)-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-[(2,3-dimethyl-4-pyridinyl)oxy]phenyl]propanoic acid is sourced from PubChem (CID 58327068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).