3-[4-(4-cyanophenyl)phenyl]-2-[[(3S,8S)-7-[[2-(cyclopropylmethylamino)-4-methyl-1,3-thiazol-5-yl]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

C49H43Cl2N5O8S2 — CID 87325253

About 3-[4-(4-cyanophenyl)phenyl]-2-[[(3S,8S)-7-[[2-(cyclopropylmethylamino)-4-methyl-1,3-thiazol-5-yl]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

3-[4-(4-cyanophenyl)phenyl]-2-[[(3S,8S)-7-[[2-(cyclopropylmethylamino)-4-methyl-1,3-thiazol-5-yl]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 87325253) has the molecular formula C49H43Cl2N5O8S2 and a molecular weight of 964.95 g/mol. Its IUPAC name is 3-[4-(4-cyanophenyl)phenyl]-2-[[(3S,8S)-7-[[2-(cyclopropylmethylamino)-4-methyl-1,3-thiazol-5-yl]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: 3-[4-(4-cyanophenyl)phenyl]-2-[[(3S,8S)-7-[[2-(cyclopropylmethylamino)-4-methyl-1,3-thiazol-5-yl]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: 87325253
• Molecular Formula: C49H43Cl2N5O8S2
• Molecular Weight: 964.95 g/mol
• Exact Mass: 963.19
• IUPAC Name: 3-[4-(4-cyanophenyl)phenyl]-2-[[(3S,8S)-7-[[2-(cyclopropylmethylamino)-4-methyl-1,3-thiazol-5-yl]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)sc1S(=O)(=O)N1Cc2cc3c(cc2C[C@H]1C(=O)NC(Cc1ccc(-c2ccc(C#N)cc2)cc1)C(=O)O)OC[C@H](c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)O3
• InChI: InChI=1S/C49H43Cl2N5O8S2/c1-28-48(65-49(54-28)53-24-31-2-3-31)66(60,61)56-25-37-22-44-43(63-27-45(64-44)35-13-15-38(16-14-35)62-26-32-8-17-39(50)40(51)18-32)21-36(37)20-42(56)46(57)55-41(47(58)59)19-29-4-9-33(10-5-29)34-11-6-30(23-52)7-12-34/h4-18,21-22,31,41-42,45H,2-3,19-20,24-27H2,1H3,(H,53,54)(H,55,57)(H,58,59)/t41?,42-,45+/m0/s1
• InChIKey: FJSDGQVUNIZKMN-WXEJXPEZSA-N
• XLogP: 9.14
• TPSA: 180.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	964.95
LogP ≤ 5	9.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-cyanophenyl)phenyl]-2-[[(3S,8S)-7-[[2-(cyclopropylmethylamino)-4-methyl-1,3-thiazol-5-yl]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 3-[4-(4-cyanophenyl)phenyl]-2-[[(3S,8S)-7-[[2-(cyclopropylmethylamino)-4-methyl-1,3-thiazol-5-yl]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 87325253) is 3-[4-(4-cyanophenyl)phenyl]-2-[[(3S,8S)-7-[[2-(cyclopropylmethylamino)-4-methyl-1,3-thiazol-5-yl]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 3-[4-(4-cyanophenyl)phenyl]-2-[[(3S,8S)-7-[[2-(cyclopropylmethylamino)-4-methyl-1,3-thiazol-5-yl]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 3-[4-(4-cyanophenyl)phenyl]-2-[[(3S,8S)-7-[[2-(cyclopropylmethylamino)-4-methyl-1,3-thiazol-5-yl]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)sc1S(=O)(=O)N1Cc2cc3c(cc2C[C@H]1C(=O)NC(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 3-[4-(4-cyanophenyl)phenyl]-2-[[(3S,8S)-7-[[2-(cyclopropylmethylamino)-4-methyl-1,3-thiazol-5-yl]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 FJSDGQVUNIZKMN-WXEJXPEZSA-N. The full InChI is InChI=1S/C49H43Cl2N5O8S2/c1-28-48(65-49(54-28)53-24-31-2-3-31)66(60,61)56-25-37-22-44-43(63-27-45(64-44)35-13-15-38(16-14-35)62-26-32-8-17-39(50)40(51)18-32)21-36(37)20-42(56)46(57)55-41(47(58)59)19-29-4-9-33(10-5-29)34-11-6-30(23-52)7-12-34/h4-18,21-22,31,41-42,45H,2-3,19-20,24-27H2,1H3,(H,53,54)(H,55,57)(H,58,59)/t41?,42-,45+/m0/s1.

What are the key properties of 3-[4-(4-cyanophenyl)phenyl]-2-[[(3S,8S)-7-[[2-(cyclopropylmethylamino)-4-methyl-1,3-thiazol-5-yl]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?

3-[4-(4-cyanophenyl)phenyl]-2-[[(3S,8S)-7-[[2-(cyclopropylmethylamino)-4-methyl-1,3-thiazol-5-yl]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 964.95 g/mol, XLogP of 9.14, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(4-cyanophenyl)phenyl]-2-[[(3S,8S)-7-[[2-(cyclopropylmethylamino)-4-methyl-1,3-thiazol-5-yl]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 87325253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).