(2S)-2-[[(3S,8S)-3-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-7-[[(1R)-1-phenylethyl]carbamoyl]-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

C51H49ClN4O7 — CID 58327258

About (2S)-2-[[(3S,8S)-3-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-7-[[(1R)-1-phenylethyl]carbamoyl]-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-[2-(4-chlorophenyl)ethoxy]phenyl]-7-[[(1R)-1-phenylethyl]carbamoyl]-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 58327258) has the molecular formula C51H49ClN4O7 and a molecular weight of 865.43 g/mol. Its IUPAC name is (2S)-2-[[(3S,8S)-3-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-7-[[(1R)-1-phenylethyl]carbamoyl]-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-[2-(4-chlorophenyl)ethoxy]phenyl]-7-[[(1R)-1-phenylethyl]carbamoyl]-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: 58327258
• Molecular Formula: C51H49ClN4O7
• Molecular Weight: 865.43 g/mol
• Exact Mass: 864.33
• IUPAC Name: (2S)-2-[[(3S,8S)-3-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-7-[[(1R)-1-phenylethyl]carbamoyl]-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: Cc1nccc(-c2ccc(C[C@H](NC(=O)[C@@H]3Cc4cc5c(cc4CN3C(=O)N[C@H](C)c3ccccc3)O[C@@H](c3ccc(OCCc4ccc(Cl)cc4)cc3)CO5)C(=O)O)cc2)c1C
• InChI: InChI=1S/C51H49ClN4O7/c1-31-32(2)53-23-21-43(31)37-13-9-35(10-14-37)25-44(50(58)59)55-49(57)45-26-39-27-46-47(28-40(39)29-56(45)51(60)54-33(3)36-7-5-4-6-8-36)63-48(30-62-46)38-15-19-42(20-16-38)61-24-22-34-11-17-41(52)18-12-34/h4-21,23,27-28,33,44-45,48H,22,24-26,29-30H2,1-3H3,(H,54,60)(H,55,57)(H,58,59)/t33-,44+,45+,48-/m1/s1
• InChIKey: KRJSNKJYELEHEL-PAEUQOBWSA-N
• XLogP: 9.16
• TPSA: 139.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	865.43
LogP ≤ 5	9.16
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-[2-(4-chlorophenyl)ethoxy]phenyl]-7-[[(1R)-1-phenylethyl]carbamoyl]-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-[2-(4-chlorophenyl)ethoxy]phenyl]-7-[[(1R)-1-phenylethyl]carbamoyl]-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 58327258) is (2S)-2-[[(3S,8S)-3-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-7-[[(1R)-1-phenylethyl]carbamoyl]-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-[2-(4-chlorophenyl)ethoxy]phenyl]-7-[[(1R)-1-phenylethyl]carbamoyl]-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-[2-(4-chlorophenyl)ethoxy]phenyl]-7-[[(1R)-1-phenylethyl]carbamoyl]-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 Cc1nccc(-c2ccc(C[C@H](NC(=O)[C@@H]3Cc4cc5c(cc4CN3C(=O)N[C@H](C)c3ccccc3)O[C@@H](c3ccc(OCCc4ccc(Cl)cc4)cc3)CO5)C(=O)O)cc2)c1C.

What is the InChIKey of (2S)-2-[[(3S,8S)-3-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-7-[[(1R)-1-phenylethyl]carbamoyl]-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 KRJSNKJYELEHEL-PAEUQOBWSA-N. The full InChI is InChI=1S/C51H49ClN4O7/c1-31-32(2)53-23-21-43(31)37-13-9-35(10-14-37)25-44(50(58)59)55-49(57)45-26-39-27-46-47(28-40(39)29-56(45)51(60)54-33(3)36-7-5-4-6-8-36)63-48(30-62-46)38-15-19-42(20-16-38)61-24-22-34-11-17-41(52)18-12-34/h4-21,23,27-28,33,44-45,48H,22,24-26,29-30H2,1-3H3,(H,54,60)(H,55,57)(H,58,59)/t33-,44+,45+,48-/m1/s1.

What are the key properties of (2S)-2-[[(3S,8S)-3-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-7-[[(1R)-1-phenylethyl]carbamoyl]-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-[2-(4-chlorophenyl)ethoxy]phenyl]-7-[[(1R)-1-phenylethyl]carbamoyl]-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 865.43 g/mol, XLogP of 9.16, 13 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-[2-(4-chlorophenyl)ethoxy]phenyl]-7-[[(1R)-1-phenylethyl]carbamoyl]-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 58327258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).