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

C51H45Cl2N5O8S — CID 58327334

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

(2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(3S,8S)-7-[[6-(cyclopropylmethylamino)-2-methyl-3-pyridinyl]sulfonyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoic acid (PubChem CID 58327334) has the molecular formula C51H45Cl2N5O8S and a molecular weight of 958.92 g/mol. Its IUPAC name is (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(3S,8S)-7-[[6-(cyclopropylmethylamino)-2-methyl-3-pyridinyl]sulfonyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(3S,8S)-7-[[6-(cyclopropylmethylamino)-2-methyl-3-pyridinyl]sulfonyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoic acid
• PubChem CID: 58327334
• Molecular Formula: C51H45Cl2N5O8S
• Molecular Weight: 958.92 g/mol
• Exact Mass: 957.24
• IUPAC Name: (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(3S,8S)-7-[[6-(cyclopropylmethylamino)-2-methyl-3-pyridinyl]sulfonyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoic acid
• SMILES: Cc1nc(NCC2CC2)ccc1S(=O)(=O)N1Cc2cc3c(cc2C[C@H]1C(=O)N[C@@H](Cc1ccc(-c2ccc(C#N)cc2)cc1)C(=O)O)OC[C@H](c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)O3
• InChI: InChI=1S/C51H45Cl2N5O8S/c1-30-48(18-19-49(56-30)55-26-33-2-3-33)67(62,63)58-27-39-24-46-45(65-29-47(66-46)37-13-15-40(16-14-37)64-28-34-8-17-41(52)42(53)20-34)23-38(39)22-44(58)50(59)57-43(51(60)61)21-31-4-9-35(10-5-31)36-11-6-32(25-54)7-12-36/h4-20,23-24,33,43-44,47H,2-3,21-22,26-29H2,1H3,(H,55,56)(H,57,59)(H,60,61)/t43-,44-,47+/m0/s1
• InChIKey: QNIJJUNMSUDOJO-IMLAOGSGSA-N
• XLogP: 9.08
• TPSA: 180.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	958.92
LogP ≤ 5	9.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(3S,8S)-7-[[6-(cyclopropylmethylamino)-2-methyl-3-pyridinyl]sulfonyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoic acid (CID 58327334) is (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(3S,8S)-7-[[6-(cyclopropylmethylamino)-2-methyl-3-pyridinyl]sulfonyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoic acid.

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

The canonical SMILES for (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(3S,8S)-7-[[6-(cyclopropylmethylamino)-2-methyl-3-pyridinyl]sulfonyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoic acid is Cc1nc(NCC2CC2)ccc1S(=O)(=O)N1Cc2cc3c(cc2C[C@H]1C(=O)N[C@@H](Cc1ccc(-c2ccc(C#N)cc2)cc1)C(=O)O)OC[C@H](c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)O3.

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

The InChIKey is QNIJJUNMSUDOJO-IMLAOGSGSA-N. The full InChI is InChI=1S/C51H45Cl2N5O8S/c1-30-48(18-19-49(56-30)55-26-33-2-3-33)67(62,63)58-27-39-24-46-45(65-29-47(66-46)37-13-15-40(16-14-37)64-28-34-8-17-41(52)42(53)20-34)23-38(39)22-44(58)50(59)57-43(51(60)61)21-31-4-9-35(10-5-31)36-11-6-32(25-54)7-12-36/h4-20,23-24,33,43-44,47H,2-3,21-22,26-29H2,1H3,(H,55,56)(H,57,59)(H,60,61)/t43-,44-,47+/m0/s1.

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

(2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(3S,8S)-7-[[6-(cyclopropylmethylamino)-2-methyl-3-pyridinyl]sulfonyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoic acid has a molecular weight of 958.92 g/mol, XLogP of 9.08, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(3S,8S)-7-[[6-(cyclopropylmethylamino)-2-methyl-3-pyridinyl]sulfonyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoic acid is sourced from PubChem (CID 58327334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).