(2S)-2-[[(3S,8S)-7-[(6-amino-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]-3-[4-(4-cyanophenyl)phenyl]propanoic acid

C47H39Cl2N5O8S — CID 58327150

IUPAC(2S)-2-[[(3S,8S)-7-[(6-amino-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]-3-[4-(4-cyanophenyl)phenyl]propanoic acid
SMILESCc1nc(N)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
InChIInChI=1S/C47H39Cl2N5O8S/c1-27-44(16-17-45(51)52-27)63(58,59)54-24-35-22-42-41(61-26-43(62-42)33-11-13-36(14-12-33)60-25-30-6-15-37(48)38(49)18-30)21-34(35)20-40(54)46(55)53-39(47(56)57)19-28-2-7-31(8-3-28)32-9-4-29(23-50)5-10-32/h2-18,21-22,39-40,43H,19-20,24-26H2,1H3,(H2,51,52)(H,53,55)(H,56,57)/t39-,40-,43+/m0/s1
InChIKeyBFEDTAMKOCMRSU-IWJNXRQDSA-N
MW904.83 g/mol
LogP7.84
Rot. Bonds12

About (2S)-2-[[(3S,8S)-7-[(6-amino-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]-3-[4-(4-cyanophenyl)phenyl]propanoic acid

(2S)-2-[[(3S,8S)-7-[(6-amino-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]-3-[4-(4-cyanophenyl)phenyl]propanoic acid (PubChem CID 58327150) has the molecular formula C47H39Cl2N5O8S and a molecular weight of 904.83 g/mol. Its IUPAC name is (2S)-2-[[(3S,8S)-7-[(6-amino-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]-3-[4-(4-cyanophenyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(3S,8S)-7-[(6-amino-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]-3-[4-(4-cyanophenyl)phenyl]propanoic acid
PubChem CID58327150
Molecular FormulaC47H39Cl2N5O8S
Molecular Weight904.83 g/mol
Exact Mass903.19
IUPAC Name(2S)-2-[[(3S,8S)-7-[(6-amino-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]-3-[4-(4-cyanophenyl)phenyl]propanoic acid
SMILESCc1nc(N)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
InChIInChI=1S/C47H39Cl2N5O8S/c1-27-44(16-17-45(51)52-27)63(58,59)54-24-35-22-42-41(61-26-43(62-42)33-11-13-36(14-12-33)60-25-30-6-15-37(48)38(49)18-30)21-34(35)20-40(54)46(55)53-39(47(56)57)19-28-2-7-31(8-3-28)32-9-4-29(23-50)5-10-32/h2-18,21-22,39-40,43H,19-20,24-26H2,1H3,(H2,51,52)(H,53,55)(H,56,57)/t39-,40-,43+/m0/s1
InChIKeyBFEDTAMKOCMRSU-IWJNXRQDSA-N
XLogP7.84
TPSA194.17 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500904.83
LogP ≤ 57.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (2S)-2-[[(3S,8S)-7-[(6-amino-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]-3-[4-(4-cyanophenyl)phenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3S,8S)-7-[(6-amino-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]-3-[4-(4-cyanophenyl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[(3S,8S)-7-[(6-amino-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]-3-[4-(4-cyanophenyl)phenyl]propanoic acid (CID 58327150) is (2S)-2-[[(3S,8S)-7-[(6-amino-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]-3-[4-(4-cyanophenyl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[(3S,8S)-7-[(6-amino-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]-3-[4-(4-cyanophenyl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[(3S,8S)-7-[(6-amino-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]-3-[4-(4-cyanophenyl)phenyl]propanoic acid is Cc1nc(N)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)-2-[[(3S,8S)-7-[(6-amino-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]-3-[4-(4-cyanophenyl)phenyl]propanoic acid?
The InChIKey is BFEDTAMKOCMRSU-IWJNXRQDSA-N. The full InChI is InChI=1S/C47H39Cl2N5O8S/c1-27-44(16-17-45(51)52-27)63(58,59)54-24-35-22-42-41(61-26-43(62-42)33-11-13-36(14-12-33)60-25-30-6-15-37(48)38(49)18-30)21-34(35)20-40(54)46(55)53-39(47(56)57)19-28-2-7-31(8-3-28)32-9-4-29(23-50)5-10-32/h2-18,21-22,39-40,43H,19-20,24-26H2,1H3,(H2,51,52)(H,53,55)(H,56,57)/t39-,40-,43+/m0/s1.
What are the key properties of (2S)-2-[[(3S,8S)-7-[(6-amino-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]-3-[4-(4-cyanophenyl)phenyl]propanoic acid?
(2S)-2-[[(3S,8S)-7-[(6-amino-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]-3-[4-(4-cyanophenyl)phenyl]propanoic acid has a molecular weight of 904.83 g/mol, XLogP of 7.84, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3S,8S)-7-[(6-amino-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]-3-[4-(4-cyanophenyl)phenyl]propanoic acid is sourced from PubChem (CID 58327150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).