(2S)-2-[[(3S,8S)-3-[4-(3,3-dimethylbutoxy)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

C46H50N4O8 — CID 58327081

About (2S)-2-[[(3S,8S)-3-[4-(3,3-dimethylbutoxy)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-[4-(3,3-dimethylbutoxy)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 58327081) has the molecular formula C46H50N4O8 and a molecular weight of 786.93 g/mol. Its IUPAC name is (2S)-2-[[(3S,8S)-3-[4-(3,3-dimethylbutoxy)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-[4-(3,3-dimethylbutoxy)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: 58327081
• Molecular Formula: C46H50N4O8
• Molecular Weight: 786.93 g/mol
• Exact Mass: 786.36
• IUPAC Name: (2S)-2-[[(3S,8S)-3-[4-(3,3-dimethylbutoxy)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](c2ccc(OCCC(C)(C)C)cc2)O4)c(C)o1
• InChI: InChI=1S/C46H50N4O8/c1-26-27(2)47-18-16-36(26)31-10-8-30(9-11-31)20-37(45(53)54)49-43(51)38-21-33-22-39-40(23-34(33)24-50(38)44(52)42-28(3)57-29(4)48-42)58-41(25-56-39)32-12-14-35(15-13-32)55-19-17-46(5,6)7/h8-16,18,22-23,37-38,41H,17,19-21,24-25H2,1-7H3,(H,49,51)(H,53,54)/t37-,38-,41+/m0/s1
• InChIKey: ZKDOFAILMAEMSK-IFMZLZCVSA-N
• XLogP: 7.68
• TPSA: 153.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.93
LogP ≤ 5	7.68
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-(3,3-dimethylbutoxy)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-[4-(3,3-dimethylbutoxy)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 58327081) is (2S)-2-[[(3S,8S)-3-[4-(3,3-dimethylbutoxy)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-[4-(3,3-dimethylbutoxy)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-[4-(3,3-dimethylbutoxy)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](c2ccc(OCCC(C)(C)C)cc2)O4)c(C)o1.

What is the InChIKey of (2S)-2-[[(3S,8S)-3-[4-(3,3-dimethylbutoxy)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 ZKDOFAILMAEMSK-IFMZLZCVSA-N. The full InChI is InChI=1S/C46H50N4O8/c1-26-27(2)47-18-16-36(26)31-10-8-30(9-11-31)20-37(45(53)54)49-43(51)38-21-33-22-39-40(23-34(33)24-50(38)44(52)42-28(3)57-29(4)48-42)58-41(25-56-39)32-12-14-35(15-13-32)55-19-17-46(5,6)7/h8-16,18,22-23,37-38,41H,17,19-21,24-25H2,1-7H3,(H,49,51)(H,53,54)/t37-,38-,41+/m0/s1.

What are the key properties of (2S)-2-[[(3S,8S)-3-[4-(3,3-dimethylbutoxy)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-[4-(3,3-dimethylbutoxy)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 786.93 g/mol, XLogP of 7.68, 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-(3,3-dimethylbutoxy)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 58327081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).