(2S)-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-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

C52H54Cl2N4O9 — CID 46913815

About (2S)-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-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-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-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 46913815) has the molecular formula C52H54Cl2N4O9 and a molecular weight of 949.93 g/mol. Its IUPAC name is (2S)-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-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-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-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: 46913815
• Molecular Formula: C52H54Cl2N4O9
• Molecular Weight: 949.93 g/mol
• Exact Mass: 948.33
• IUPAC Name: (2S)-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-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: Cc1nccc(-c2ccc(C[C@H](NC(=O)[C@@H]3Cc4cc5c(cc4CN3C(=O)C3CCN(C(=O)OC(C)(C)C)CC3)O[C@@H](c3ccc(OCc4ccc(Cl)c(Cl)c4)cc3)CO5)C(=O)O)cc2)c1C
• InChI: InChI=1S/C52H54Cl2N4O9/c1-30-31(2)55-19-16-40(30)34-9-6-32(7-10-34)23-43(50(61)62)56-48(59)44-24-37-25-45-46(26-38(37)27-58(44)49(60)36-17-20-57(21-18-36)51(63)67-52(3,4)5)66-47(29-65-45)35-11-13-39(14-12-35)64-28-33-8-15-41(53)42(54)22-33/h6-16,19,22,25-26,36,43-44,47H,17-18,20-21,23-24,27-29H2,1-5H3,(H,56,59)(H,61,62)/t43-,44-,47+/m0/s1
• InChIKey: NKKBEFULBDWCDE-IMLAOGSGSA-N
• XLogP: 9.48
• TPSA: 156.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	949.93
LogP ≤ 5	9.48
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-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-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-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-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 46913815) is (2S)-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-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-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-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-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-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 Cc1nccc(-c2ccc(C[C@H](NC(=O)[C@@H]3Cc4cc5c(cc4CN3C(=O)C3CCN(C(=O)OC(C)(C)C)CC3)O[C@@H](c3ccc(OCc4ccc(Cl)c(Cl)c4)cc3)CO5)C(=O)O)cc2)c1C.

What is the InChIKey of (2S)-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-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 NKKBEFULBDWCDE-IMLAOGSGSA-N. The full InChI is InChI=1S/C52H54Cl2N4O9/c1-30-31(2)55-19-16-40(30)34-9-6-32(7-10-34)23-43(50(61)62)56-48(59)44-24-37-25-45-46(26-38(37)27-58(44)49(60)36-17-20-57(21-18-36)51(63)67-52(3,4)5)66-47(29-65-45)35-11-13-39(14-12-35)64-28-33-8-15-41(53)42(54)22-33/h6-16,19,22,25-26,36,43-44,47H,17-18,20-21,23-24,27-29H2,1-5H3,(H,56,59)(H,61,62)/t43-,44-,47+/m0/s1.

What are the key properties of (2S)-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-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-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-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 949.93 g/mol, XLogP of 9.48, 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-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-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 46913815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).