2-[[(3S,8S)-3-[4-(4-tert-butylcyclohexyl)oxyphenyl]-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

C50H56N4O8 — CID 67249702

About 2-[[(3S,8S)-3-[4-(4-tert-butylcyclohexyl)oxyphenyl]-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

2-[[(3S,8S)-3-[4-(4-tert-butylcyclohexyl)oxyphenyl]-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 67249702) has the molecular formula C50H56N4O8 and a molecular weight of 841.02 g/mol. Its IUPAC name is 2-[[(3S,8S)-3-[4-(4-tert-butylcyclohexyl)oxyphenyl]-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: 2-[[(3S,8S)-3-[4-(4-tert-butylcyclohexyl)oxyphenyl]-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: 67249702
• Molecular Formula: C50H56N4O8
• Molecular Weight: 841.02 g/mol
• Exact Mass: 840.41
• IUPAC Name: 2-[[(3S,8S)-3-[4-(4-tert-butylcyclohexyl)oxyphenyl]-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)NC(Cc2ccc(-c3ccnc(C)c3C)cc2)C(=O)O)OC[C@H](c2ccc(OC3CCC(C(C)(C)C)CC3)cc2)O4)c(C)o1
• InChI: InChI=1S/C50H56N4O8/c1-28-29(2)51-21-20-40(28)33-10-8-32(9-11-33)22-41(49(57)58)53-47(55)42-23-35-24-43-44(25-36(35)26-54(42)48(56)46-30(3)60-31(4)52-46)62-45(27-59-43)34-12-16-38(17-13-34)61-39-18-14-37(15-19-39)50(5,6)7/h8-13,16-17,20-21,24-25,37,39,41-42,45H,14-15,18-19,22-23,26-27H2,1-7H3,(H,53,55)(H,57,58)/t37?,39?,41?,42-,45+/m0/s1
• InChIKey: BETGJQPOUCPBIY-HVNGJGSISA-N
• XLogP: 8.85
• TPSA: 153.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.02
LogP ≤ 5	8.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,8S)-3-[4-(4-tert-butylcyclohexyl)oxyphenyl]-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 2-[[(3S,8S)-3-[4-(4-tert-butylcyclohexyl)oxyphenyl]-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 67249702) is 2-[[(3S,8S)-3-[4-(4-tert-butylcyclohexyl)oxyphenyl]-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 2-[[(3S,8S)-3-[4-(4-tert-butylcyclohexyl)oxyphenyl]-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 2-[[(3S,8S)-3-[4-(4-tert-butylcyclohexyl)oxyphenyl]-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)NC(Cc2ccc(-c3ccnc(C)c3C)cc2)C(=O)O)OC[C@H](c2ccc(OC3CCC(C(C)(C)C)CC3)cc2)O4)c(C)o1.

What is the InChIKey of 2-[[(3S,8S)-3-[4-(4-tert-butylcyclohexyl)oxyphenyl]-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 BETGJQPOUCPBIY-HVNGJGSISA-N. The full InChI is InChI=1S/C50H56N4O8/c1-28-29(2)51-21-20-40(28)33-10-8-32(9-11-33)22-41(49(57)58)53-47(55)42-23-35-24-43-44(25-36(35)26-54(42)48(56)46-30(3)60-31(4)52-46)62-45(27-59-43)34-12-16-38(17-13-34)61-39-18-14-37(15-19-39)50(5,6)7/h8-13,16-17,20-21,24-25,37,39,41-42,45H,14-15,18-19,22-23,26-27H2,1-7H3,(H,53,55)(H,57,58)/t37?,39?,41?,42-,45+/m0/s1.

What are the key properties of 2-[[(3S,8S)-3-[4-(4-tert-butylcyclohexyl)oxyphenyl]-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?

2-[[(3S,8S)-3-[4-(4-tert-butylcyclohexyl)oxyphenyl]-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 841.02 g/mol, XLogP of 8.85, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3S,8S)-3-[4-(4-tert-butylcyclohexyl)oxyphenyl]-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 67249702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).