(2S)-2-[[(3S,8S)-7-(benzylcarbamoyl)-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

C49H44Cl2N4O8 — CID 58327127

IUPAC(2S)-2-[[(3S,8S)-7-(benzylcarbamoyl)-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)NCc3ccccc3)O[C@@H](c3ccc(OCc4ccc(Cl)c(Cl)c4)cc3)CO5)C(=O)O)cc2)c1C
InChIInChI=1S/C49H44Cl2N4O8/c1-29-30(2)52-19-18-43(29)62-38-13-8-31(9-14-38)21-41(48(57)58)54-47(56)42-22-35-23-44-45(24-36(35)26-55(42)49(59)53-25-32-6-4-3-5-7-32)63-46(28-61-44)34-11-15-37(16-12-34)60-27-33-10-17-39(50)40(51)20-33/h3-20,23-24,41-42,46H,21-22,25-28H2,1-2H3,(H,53,59)(H,54,56)(H,57,58)/t41-,42-,46+/m0/s1
InChIKeyMHKNHBMMAUQHFG-CYGWCNTOSA-N
MW887.82 g/mol
LogP9.34
Rot. Bonds13

About (2S)-2-[[(3S,8S)-7-(benzylcarbamoyl)-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-(benzylcarbamoyl)-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 58327127) has the molecular formula C49H44Cl2N4O8 and a molecular weight of 887.82 g/mol. Its IUPAC name is (2S)-2-[[(3S,8S)-7-(benzylcarbamoyl)-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-(benzylcarbamoyl)-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 CID58327127
Molecular FormulaC49H44Cl2N4O8
Molecular Weight887.82 g/mol
Exact Mass886.25
IUPAC Name(2S)-2-[[(3S,8S)-7-(benzylcarbamoyl)-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)NCc3ccccc3)O[C@@H](c3ccc(OCc4ccc(Cl)c(Cl)c4)cc3)CO5)C(=O)O)cc2)c1C
InChIInChI=1S/C49H44Cl2N4O8/c1-29-30(2)52-19-18-43(29)62-38-13-8-31(9-14-38)21-41(48(57)58)54-47(56)42-22-35-23-44-45(24-36(35)26-55(42)49(59)53-25-32-6-4-3-5-7-32)63-46(28-61-44)34-11-15-37(16-12-34)60-27-33-10-17-39(50)40(51)20-33/h3-20,23-24,41-42,46H,21-22,25-28H2,1-2H3,(H,53,59)(H,54,56)(H,57,58)/t41-,42-,46+/m0/s1
InChIKeyMHKNHBMMAUQHFG-CYGWCNTOSA-N
XLogP9.34
TPSA148.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500887.82
LogP ≤ 59.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[(3S,8S)-7-(benzylcarbamoyl)-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-(benzylcarbamoyl)-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-(benzylcarbamoyl)-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 58327127) is (2S)-2-[[(3S,8S)-7-(benzylcarbamoyl)-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-(benzylcarbamoyl)-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-(benzylcarbamoyl)-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)NCc3ccccc3)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-(benzylcarbamoyl)-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 MHKNHBMMAUQHFG-CYGWCNTOSA-N. The full InChI is InChI=1S/C49H44Cl2N4O8/c1-29-30(2)52-19-18-43(29)62-38-13-8-31(9-14-38)21-41(48(57)58)54-47(56)42-22-35-23-44-45(24-36(35)26-55(42)49(59)53-25-32-6-4-3-5-7-32)63-46(28-61-44)34-11-15-37(16-12-34)60-27-33-10-17-39(50)40(51)20-33/h3-20,23-24,41-42,46H,21-22,25-28H2,1-2H3,(H,53,59)(H,54,56)(H,57,58)/t41-,42-,46+/m0/s1.
What are the key properties of (2S)-2-[[(3S,8S)-7-(benzylcarbamoyl)-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-(benzylcarbamoyl)-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 887.82 g/mol, XLogP of 9.34, 13 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-(benzylcarbamoyl)-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 58327127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).