(2S)-2-[[(3S,8S)-7-benzoyl-3-[4-(cyclohexylmethoxy)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

C48H49N3O7 — CID 58327179

IUPAC(2S)-2-[[(3S,8S)-7-benzoyl-3-[4-(cyclohexylmethoxy)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)c3ccccc3)O[C@@H](c3ccc(OCC4CCCCC4)cc3)CO5)C(=O)O)cc2)c1C
InChIInChI=1S/C48H49N3O7/c1-30-31(2)49-22-21-40(30)34-15-13-32(14-16-34)23-41(48(54)55)50-46(52)42-24-37-25-43-44(26-38(37)27-51(42)47(53)36-11-7-4-8-12-36)58-45(29-57-43)35-17-19-39(20-18-35)56-28-33-9-5-3-6-10-33/h4,7-8,11-22,25-26,33,41-42,45H,3,5-6,9-10,23-24,27-29H2,1-2H3,(H,50,52)(H,54,55)/t41-,42-,45+/m0/s1
InChIKeyQTXONYNKRKYIBP-TVAVRQBESA-N
MW779.93 g/mol
LogP8.22
Rot. Bonds11

About (2S)-2-[[(3S,8S)-7-benzoyl-3-[4-(cyclohexylmethoxy)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-benzoyl-3-[4-(cyclohexylmethoxy)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 58327179) has the molecular formula C48H49N3O7 and a molecular weight of 779.93 g/mol. Its IUPAC name is (2S)-2-[[(3S,8S)-7-benzoyl-3-[4-(cyclohexylmethoxy)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-benzoyl-3-[4-(cyclohexylmethoxy)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 CID58327179
Molecular FormulaC48H49N3O7
Molecular Weight779.93 g/mol
Exact Mass779.36
IUPAC Name(2S)-2-[[(3S,8S)-7-benzoyl-3-[4-(cyclohexylmethoxy)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)c3ccccc3)O[C@@H](c3ccc(OCC4CCCCC4)cc3)CO5)C(=O)O)cc2)c1C
InChIInChI=1S/C48H49N3O7/c1-30-31(2)49-22-21-40(30)34-15-13-32(14-16-34)23-41(48(54)55)50-46(52)42-24-37-25-43-44(26-38(37)27-51(42)47(53)36-11-7-4-8-12-36)58-45(29-57-43)35-17-19-39(20-18-35)56-28-33-9-5-3-6-10-33/h4,7-8,11-22,25-26,33,41-42,45H,3,5-6,9-10,23-24,27-29H2,1-2H3,(H,50,52)(H,54,55)/t41-,42-,45+/m0/s1
InChIKeyQTXONYNKRKYIBP-TVAVRQBESA-N
XLogP8.22
TPSA127.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.93
LogP ≤ 58.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[(3S,8S)-7-benzoyl-3-[4-(cyclohexylmethoxy)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-benzoyl-3-[4-(cyclohexylmethoxy)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-benzoyl-3-[4-(cyclohexylmethoxy)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 58327179) is (2S)-2-[[(3S,8S)-7-benzoyl-3-[4-(cyclohexylmethoxy)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-benzoyl-3-[4-(cyclohexylmethoxy)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-benzoyl-3-[4-(cyclohexylmethoxy)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)c3ccccc3)O[C@@H](c3ccc(OCC4CCCCC4)cc3)CO5)C(=O)O)cc2)c1C.
What is the InChIKey of (2S)-2-[[(3S,8S)-7-benzoyl-3-[4-(cyclohexylmethoxy)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 QTXONYNKRKYIBP-TVAVRQBESA-N. The full InChI is InChI=1S/C48H49N3O7/c1-30-31(2)49-22-21-40(30)34-15-13-32(14-16-34)23-41(48(54)55)50-46(52)42-24-37-25-43-44(26-38(37)27-51(42)47(53)36-11-7-4-8-12-36)58-45(29-57-43)35-17-19-39(20-18-35)56-28-33-9-5-3-6-10-33/h4,7-8,11-22,25-26,33,41-42,45H,3,5-6,9-10,23-24,27-29H2,1-2H3,(H,50,52)(H,54,55)/t41-,42-,45+/m0/s1.
What are the key properties of (2S)-2-[[(3S,8S)-7-benzoyl-3-[4-(cyclohexylmethoxy)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-benzoyl-3-[4-(cyclohexylmethoxy)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 779.93 g/mol, XLogP of 8.22, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3S,8S)-7-benzoyl-3-[4-(cyclohexylmethoxy)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 58327179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).