(2S)-2-[[(3S,8S)-3-[3-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(2,5-dimethyl-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

C47H42Cl2N4O8 — CID 58327547

About (2S)-2-[[(3S,8S)-3-[3-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(2,5-dimethyl-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-[3-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(2,5-dimethyl-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 58327547) has the molecular formula C47H42Cl2N4O8 and a molecular weight of 861.78 g/mol. Its IUPAC name is (2S)-2-[[(3S,8S)-3-[3-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(2,5-dimethyl-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-[3-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(2,5-dimethyl-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: 58327547
• Molecular Formula: C47H42Cl2N4O8
• Molecular Weight: 861.78 g/mol
• Exact Mass: 860.24
• IUPAC Name: (2S)-2-[[(3S,8S)-3-[3-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(2,5-dimethyl-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](c2cccc(OCc3ccc(Cl)c(Cl)c3)c2)O4)c(C)o1
• InChI: InChI=1S/C47H42Cl2N4O8/c1-25-26(2)50-15-14-36(25)31-11-8-29(9-12-31)17-39(47(56)57)52-45(54)40-19-33-20-41-42(21-34(33)22-53(40)46(55)44-27(3)60-28(4)51-44)61-43(24-59-41)32-6-5-7-35(18-32)58-23-30-10-13-37(48)38(49)16-30/h5-16,18,20-21,39-40,43H,17,19,22-24H2,1-4H3,(H,52,54)(H,56,57)/t39-,40-,43+/m0/s1
• InChIKey: QVAQFOOPVGCQQM-IWJNXRQDSA-N
• XLogP: 8.75
• TPSA: 153.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	861.78
LogP ≤ 5	8.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3S,8S)-3-[3-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(2,5-dimethyl-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-[3-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(2,5-dimethyl-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 58327547) is (2S)-2-[[(3S,8S)-3-[3-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(2,5-dimethyl-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-[3-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(2,5-dimethyl-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-[3-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(2,5-dimethyl-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](c2cccc(OCc3ccc(Cl)c(Cl)c3)c2)O4)c(C)o1.

What is the InChIKey of (2S)-2-[[(3S,8S)-3-[3-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(2,5-dimethyl-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 QVAQFOOPVGCQQM-IWJNXRQDSA-N. The full InChI is InChI=1S/C47H42Cl2N4O8/c1-25-26(2)50-15-14-36(25)31-11-8-29(9-12-31)17-39(47(56)57)52-45(54)40-19-33-20-41-42(21-34(33)22-53(40)46(55)44-27(3)60-28(4)51-44)61-43(24-59-41)32-6-5-7-35(18-32)58-23-30-10-13-37(48)38(49)16-30/h5-16,18,20-21,39-40,43H,17,19,22-24H2,1-4H3,(H,52,54)(H,56,57)/t39-,40-,43+/m0/s1.

What are the key properties of (2S)-2-[[(3S,8S)-3-[3-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(2,5-dimethyl-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-[3-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(2,5-dimethyl-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 861.78 g/mol, XLogP of 8.75, 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-[3-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(2,5-dimethyl-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 58327547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).