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

C48H42Cl2N4O7 — CID 70843117

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

(2S)-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(3-methylphenyl)carbamoyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(3-methyl-4-pyridinyl)phenyl]propanoic acid (PubChem CID 70843117) has the molecular formula C48H42Cl2N4O7 and a molecular weight of 857.79 g/mol. Its IUPAC name is (2S)-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(3-methylphenyl)carbamoyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(3-methyl-4-pyridinyl)phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(3-methylphenyl)carbamoyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(3-methyl-4-pyridinyl)phenyl]propanoic acid
• PubChem CID: 70843117
• Molecular Formula: C48H42Cl2N4O7
• Molecular Weight: 857.79 g/mol
• Exact Mass: 856.24
• IUPAC Name: (2S)-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(3-methylphenyl)carbamoyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(3-methyl-4-pyridinyl)phenyl]propanoic acid
• SMILES: Cc1cccc(NC(=O)N2Cc3cc4c(cc3C[C@H]2C(=O)N[C@@H](Cc2ccc(-c3ccncc3C)cc2)C(=O)O)OC[C@H](c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)O4)c1
• InChI: InChI=1S/C48H42Cl2N4O7/c1-28-4-3-5-36(18-28)52-48(58)54-25-35-23-44-43(60-27-45(61-44)33-11-13-37(14-12-33)59-26-31-8-15-39(49)40(50)19-31)22-34(35)21-42(54)46(55)53-41(47(56)57)20-30-6-9-32(10-7-30)38-16-17-51-24-29(38)2/h3-19,22-24,41-42,45H,20-21,25-27H2,1-2H3,(H,52,58)(H,53,55)(H,56,57)/t41-,42-,45+/m0/s1
• InChIKey: DFEVNQCLRUQKIK-TVAVRQBESA-N
• XLogP: 9.53
• TPSA: 139.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	857.79
LogP ≤ 5	9.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(3-methylphenyl)carbamoyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(3-methyl-4-pyridinyl)phenyl]propanoic acid (CID 70843117) is (2S)-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(3-methylphenyl)carbamoyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(3-methyl-4-pyridinyl)phenyl]propanoic acid.

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

The canonical SMILES for (2S)-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(3-methylphenyl)carbamoyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(3-methyl-4-pyridinyl)phenyl]propanoic acid is Cc1cccc(NC(=O)N2Cc3cc4c(cc3C[C@H]2C(=O)N[C@@H](Cc2ccc(-c3ccncc3C)cc2)C(=O)O)OC[C@H](c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)O4)c1.

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

The InChIKey is DFEVNQCLRUQKIK-TVAVRQBESA-N. The full InChI is InChI=1S/C48H42Cl2N4O7/c1-28-4-3-5-36(18-28)52-48(58)54-25-35-23-44-43(60-27-45(61-44)33-11-13-37(14-12-33)59-26-31-8-15-39(49)40(50)19-31)22-34(35)21-42(54)46(55)53-41(47(56)57)20-30-6-9-32(10-7-30)38-16-17-51-24-29(38)2/h3-19,22-24,41-42,45H,20-21,25-27H2,1-2H3,(H,52,58)(H,53,55)(H,56,57)/t41-,42-,45+/m0/s1.

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

(2S)-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(3-methylphenyl)carbamoyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(3-methyl-4-pyridinyl)phenyl]propanoic acid has a molecular weight of 857.79 g/mol, XLogP of 9.53, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(3-methylphenyl)carbamoyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(3-methyl-4-pyridinyl)phenyl]propanoic acid is sourced from PubChem (CID 70843117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).