(2S)-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid

C47H39Cl2F3N4O8 — CID 58327170

About (2S)-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid

(2S)-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid (PubChem CID 58327170) has the molecular formula C47H39Cl2F3N4O8 and a molecular weight of 915.75 g/mol. Its IUPAC name is (2S)-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid
• PubChem CID: 58327170
• Molecular Formula: C47H39Cl2F3N4O8
• Molecular Weight: 915.75 g/mol
• Exact Mass: 914.21
• IUPAC Name: (2S)-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid
• SMILES: Cc1nc(C(=O)N2Cc3cc4c(cc3C[C@H]2C(=O)N[C@@H](Cc2ccc(-c3ccnc(C)c3C)cc2)C(=O)O)OC[C@H](c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)O4)c(C(F)(F)F)o1
• InChI: InChI=1S/C47H39Cl2F3N4O8/c1-24-25(2)53-15-14-34(24)29-7-4-27(5-8-29)17-37(46(59)60)55-44(57)38-18-31-19-39-40(20-32(31)21-56(38)45(58)42-43(47(50,51)52)63-26(3)54-42)64-41(23-62-39)30-9-11-33(12-10-30)61-22-28-6-13-35(48)36(49)16-28/h4-16,19-20,37-38,41H,17-18,21-23H2,1-3H3,(H,55,57)(H,59,60)/t37-,38-,41+/m0/s1
• InChIKey: NZBJXVHNJZOGMQ-IFMZLZCVSA-N
• XLogP: 9.46
• TPSA: 153.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	915.75
LogP ≤ 5	9.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid?

The IUPAC name of (2S)-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid (CID 58327170) is (2S)-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid?

The canonical SMILES for (2S)-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid is Cc1nc(C(=O)N2Cc3cc4c(cc3C[C@H]2C(=O)N[C@@H](Cc2ccc(-c3ccnc(C)c3C)cc2)C(=O)O)OC[C@H](c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)O4)c(C(F)(F)F)o1.

What is the InChIKey of (2S)-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid?

The InChIKey is NZBJXVHNJZOGMQ-IFMZLZCVSA-N. The full InChI is InChI=1S/C47H39Cl2F3N4O8/c1-24-25(2)53-15-14-34(24)29-7-4-27(5-8-29)17-37(46(59)60)55-44(57)38-18-31-19-39-40(20-32(31)21-56(38)45(58)42-43(47(50,51)52)63-26(3)54-42)64-41(23-62-39)30-9-11-33(12-10-30)61-22-28-6-13-35(48)36(49)16-28/h4-16,19-20,37-38,41H,17-18,21-23H2,1-3H3,(H,55,57)(H,59,60)/t37-,38-,41+/m0/s1.

What are the key properties of (2S)-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid?

(2S)-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid has a molecular weight of 915.75 g/mol, XLogP of 9.46, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid is sourced from PubChem (CID 58327170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).