(2S)-2-[[(3S,8S)-7-[(4-chlorophenyl)carbamoyl]-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-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid

C48H41Cl3N4O7 — CID 58327080

IUPAC(2S)-2-[[(3S,8S)-7-[(4-chlorophenyl)carbamoyl]-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-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid
SMILESCc1nccc(-c2ccc(C[C@H](NC(=O)[C@@H]3Cc4cc5c(cc4CN3C(=O)Nc3ccc(Cl)cc3)O[C@@H](c3ccc(OCc4ccc(Cl)c(Cl)c4)cc3)CO5)C(=O)O)cc2)c1C
InChIInChI=1S/C48H41Cl3N4O7/c1-27-28(2)52-18-17-38(27)31-6-3-29(4-7-31)20-41(47(57)58)54-46(56)42-21-33-22-43-44(23-34(33)24-55(42)48(59)53-36-12-10-35(49)11-13-36)62-45(26-61-43)32-8-14-37(15-9-32)60-25-30-5-16-39(50)40(51)19-30/h3-19,22-23,41-42,45H,20-21,24-26H2,1-2H3,(H,53,59)(H,54,56)(H,57,58)/t41-,42-,45+/m0/s1
InChIKeyRHXGLWKNYVSSBR-TVAVRQBESA-N
MW892.24 g/mol
LogP10.19
Rot. Bonds11

About (2S)-2-[[(3S,8S)-7-[(4-chlorophenyl)carbamoyl]-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-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid

(2S)-2-[[(3S,8S)-7-[(4-chlorophenyl)carbamoyl]-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-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid (PubChem CID 58327080) has the molecular formula C48H41Cl3N4O7 and a molecular weight of 892.24 g/mol. Its IUPAC name is (2S)-2-[[(3S,8S)-7-[(4-chlorophenyl)carbamoyl]-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-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(3S,8S)-7-[(4-chlorophenyl)carbamoyl]-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-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid
PubChem CID58327080
Molecular FormulaC48H41Cl3N4O7
Molecular Weight892.24 g/mol
Exact Mass890.20
IUPAC Name(2S)-2-[[(3S,8S)-7-[(4-chlorophenyl)carbamoyl]-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-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid
SMILESCc1nccc(-c2ccc(C[C@H](NC(=O)[C@@H]3Cc4cc5c(cc4CN3C(=O)Nc3ccc(Cl)cc3)O[C@@H](c3ccc(OCc4ccc(Cl)c(Cl)c4)cc3)CO5)C(=O)O)cc2)c1C
InChIInChI=1S/C48H41Cl3N4O7/c1-27-28(2)52-18-17-38(27)31-6-3-29(4-7-31)20-41(47(57)58)54-46(56)42-21-33-22-43-44(23-34(33)24-55(42)48(59)53-36-12-10-35(49)11-13-36)62-45(26-61-43)32-8-14-37(15-9-32)60-25-30-5-16-39(50)40(51)19-30/h3-19,22-23,41-42,45H,20-21,24-26H2,1-2H3,(H,53,59)(H,54,56)(H,57,58)/t41-,42-,45+/m0/s1
InChIKeyRHXGLWKNYVSSBR-TVAVRQBESA-N
XLogP10.19
TPSA139.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500892.24
LogP ≤ 510.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[(3S,8S)-7-[(4-chlorophenyl)carbamoyl]-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-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3S,8S)-7-[(4-chlorophenyl)carbamoyl]-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-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[(3S,8S)-7-[(4-chlorophenyl)carbamoyl]-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-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid (CID 58327080) is (2S)-2-[[(3S,8S)-7-[(4-chlorophenyl)carbamoyl]-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-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[(3S,8S)-7-[(4-chlorophenyl)carbamoyl]-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-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[(3S,8S)-7-[(4-chlorophenyl)carbamoyl]-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-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid is Cc1nccc(-c2ccc(C[C@H](NC(=O)[C@@H]3Cc4cc5c(cc4CN3C(=O)Nc3ccc(Cl)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)-7-[(4-chlorophenyl)carbamoyl]-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-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid?
The InChIKey is RHXGLWKNYVSSBR-TVAVRQBESA-N. The full InChI is InChI=1S/C48H41Cl3N4O7/c1-27-28(2)52-18-17-38(27)31-6-3-29(4-7-31)20-41(47(57)58)54-46(56)42-21-33-22-43-44(23-34(33)24-55(42)48(59)53-36-12-10-35(49)11-13-36)62-45(26-61-43)32-8-14-37(15-9-32)60-25-30-5-16-39(50)40(51)19-30/h3-19,22-23,41-42,45H,20-21,24-26H2,1-2H3,(H,53,59)(H,54,56)(H,57,58)/t41-,42-,45+/m0/s1.
What are the key properties of (2S)-2-[[(3S,8S)-7-[(4-chlorophenyl)carbamoyl]-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-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid?
(2S)-2-[[(3S,8S)-7-[(4-chlorophenyl)carbamoyl]-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-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid has a molecular weight of 892.24 g/mol, XLogP of 10.19, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3S,8S)-7-[(4-chlorophenyl)carbamoyl]-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-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid is sourced from PubChem (CID 58327080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).