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

C45H37Cl2N5O8S2 — CID 87122883

IUPAC2-[[(3S,8S)-7-[(2-amino-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]-3-[4-(4-cyanophenyl)phenyl]propanoic acid
SMILESCc1nc(N)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
InChIInChI=1S/C45H37Cl2N5O8S2/c1-25-44(61-45(49)50-25)62(56,57)52-22-33-20-40-39(59-24-41(60-40)31-11-13-34(14-12-31)58-23-28-6-15-35(46)36(47)16-28)19-32(33)18-38(52)42(53)51-37(43(54)55)17-26-2-7-29(8-3-26)30-9-4-27(21-48)5-10-30/h2-16,19-20,37-38,41H,17-18,22-24H2,1H3,(H2,49,50)(H,51,53)(H,54,55)/t37?,38-,41+/m0/s1
InChIKeyYCCVKGHZUQPAJW-TXSBWBSASA-N
MW910.86 g/mol
LogP7.90
Rot. Bonds12

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

2-[[(3S,8S)-7-[(2-amino-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]-3-[4-(4-cyanophenyl)phenyl]propanoic acid (PubChem CID 87122883) has the molecular formula C45H37Cl2N5O8S2 and a molecular weight of 910.86 g/mol. Its IUPAC name is 2-[[(3S,8S)-7-[(2-amino-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]-3-[4-(4-cyanophenyl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-[[(3S,8S)-7-[(2-amino-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]-3-[4-(4-cyanophenyl)phenyl]propanoic acid
PubChem CID87122883
Molecular FormulaC45H37Cl2N5O8S2
Molecular Weight910.86 g/mol
Exact Mass909.15
IUPAC Name2-[[(3S,8S)-7-[(2-amino-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]-3-[4-(4-cyanophenyl)phenyl]propanoic acid
SMILESCc1nc(N)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
InChIInChI=1S/C45H37Cl2N5O8S2/c1-25-44(61-45(49)50-25)62(56,57)52-22-33-20-40-39(59-24-41(60-40)31-11-13-34(14-12-31)58-23-28-6-15-35(46)36(47)16-28)19-32(33)18-38(52)42(53)51-37(43(54)55)17-26-2-7-29(8-3-26)30-9-4-27(21-48)5-10-30/h2-16,19-20,37-38,41H,17-18,22-24H2,1H3,(H2,49,50)(H,51,53)(H,54,55)/t37?,38-,41+/m0/s1
InChIKeyYCCVKGHZUQPAJW-TXSBWBSASA-N
XLogP7.90
TPSA194.17 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500910.86
LogP ≤ 57.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,8S)-7-[(2-amino-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]-3-[4-(4-cyanophenyl)phenyl]propanoic acid?
The IUPAC name of 2-[[(3S,8S)-7-[(2-amino-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]-3-[4-(4-cyanophenyl)phenyl]propanoic acid (CID 87122883) is 2-[[(3S,8S)-7-[(2-amino-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]-3-[4-(4-cyanophenyl)phenyl]propanoic acid.
What is the SMILES notation for 2-[[(3S,8S)-7-[(2-amino-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]-3-[4-(4-cyanophenyl)phenyl]propanoic acid?
The canonical SMILES for 2-[[(3S,8S)-7-[(2-amino-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]-3-[4-(4-cyanophenyl)phenyl]propanoic acid is Cc1nc(N)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 2-[[(3S,8S)-7-[(2-amino-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]-3-[4-(4-cyanophenyl)phenyl]propanoic acid?
The InChIKey is YCCVKGHZUQPAJW-TXSBWBSASA-N. The full InChI is InChI=1S/C45H37Cl2N5O8S2/c1-25-44(61-45(49)50-25)62(56,57)52-22-33-20-40-39(59-24-41(60-40)31-11-13-34(14-12-31)58-23-28-6-15-35(46)36(47)16-28)19-32(33)18-38(52)42(53)51-37(43(54)55)17-26-2-7-29(8-3-26)30-9-4-27(21-48)5-10-30/h2-16,19-20,37-38,41H,17-18,22-24H2,1H3,(H2,49,50)(H,51,53)(H,54,55)/t37?,38-,41+/m0/s1.
What are the key properties of 2-[[(3S,8S)-7-[(2-amino-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]-3-[4-(4-cyanophenyl)phenyl]propanoic acid?
2-[[(3S,8S)-7-[(2-amino-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]-3-[4-(4-cyanophenyl)phenyl]propanoic acid has a molecular weight of 910.86 g/mol, XLogP of 7.90, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S,8S)-7-[(2-amino-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]-3-[4-(4-cyanophenyl)phenyl]propanoic acid is sourced from PubChem (CID 87122883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).