(2S)-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]-2-[[(3S,8S)-3-(4-phenoxyphenyl)-7-[(1S)-1-phenylpropyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoic acid

C49H47N3O6 — CID 58327285

IUPAC(2S)-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]-2-[[(3S,8S)-3-(4-phenoxyphenyl)-7-[(1S)-1-phenylpropyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoic acid
SMILESCC[C@@H](c1ccccc1)N1Cc2cc3c(cc2C[C@H]1C(=O)N[C@@H](Cc1ccc(-c2ccnc(C)c2C)cc1)C(=O)O)OC[C@H](c1ccc(Oc2ccccc2)cc1)O3
InChIInChI=1S/C49H47N3O6/c1-4-43(35-11-7-5-8-12-35)52-29-38-28-46-45(56-30-47(58-46)36-19-21-40(22-20-36)57-39-13-9-6-10-14-39)27-37(38)26-44(52)48(53)51-42(49(54)55)25-33-15-17-34(18-16-33)41-23-24-50-32(3)31(41)2/h5-24,27-28,42-44,47H,4,25-26,29-30H2,1-3H3,(H,51,53)(H,54,55)/t42-,43-,44-,47+/m0/s1
InChIKeyOECQSOKMRHOYGY-DSMKTCEVSA-N
MW773.93 g/mol
LogP9.36
Rot. Bonds12

About (2S)-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]-2-[[(3S,8S)-3-(4-phenoxyphenyl)-7-[(1S)-1-phenylpropyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoic acid

(2S)-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]-2-[[(3S,8S)-3-(4-phenoxyphenyl)-7-[(1S)-1-phenylpropyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoic acid (PubChem CID 58327285) has the molecular formula C49H47N3O6 and a molecular weight of 773.93 g/mol. Its IUPAC name is (2S)-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]-2-[[(3S,8S)-3-(4-phenoxyphenyl)-7-[(1S)-1-phenylpropyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]-2-[[(3S,8S)-3-(4-phenoxyphenyl)-7-[(1S)-1-phenylpropyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoic acid
PubChem CID58327285
Molecular FormulaC49H47N3O6
Molecular Weight773.93 g/mol
Exact Mass773.35
IUPAC Name(2S)-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]-2-[[(3S,8S)-3-(4-phenoxyphenyl)-7-[(1S)-1-phenylpropyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoic acid
SMILESCC[C@@H](c1ccccc1)N1Cc2cc3c(cc2C[C@H]1C(=O)N[C@@H](Cc1ccc(-c2ccnc(C)c2C)cc1)C(=O)O)OC[C@H](c1ccc(Oc2ccccc2)cc1)O3
InChIInChI=1S/C49H47N3O6/c1-4-43(35-11-7-5-8-12-35)52-29-38-28-46-45(56-30-47(58-46)36-19-21-40(22-20-36)57-39-13-9-6-10-14-39)27-37(38)26-44(52)48(53)51-42(49(54)55)25-33-15-17-34(18-16-33)41-23-24-50-32(3)31(41)2/h5-24,27-28,42-44,47H,4,25-26,29-30H2,1-3H3,(H,51,53)(H,54,55)/t42-,43-,44-,47+/m0/s1
InChIKeyOECQSOKMRHOYGY-DSMKTCEVSA-N
XLogP9.36
TPSA110.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.93
LogP ≤ 59.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]-2-[[(3S,8S)-3-(4-phenoxyphenyl)-7-[(1S)-1-phenylpropyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]-2-[[(3S,8S)-3-(4-phenoxyphenyl)-7-[(1S)-1-phenylpropyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]-2-[[(3S,8S)-3-(4-phenoxyphenyl)-7-[(1S)-1-phenylpropyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoic acid (CID 58327285) is (2S)-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]-2-[[(3S,8S)-3-(4-phenoxyphenyl)-7-[(1S)-1-phenylpropyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]-2-[[(3S,8S)-3-(4-phenoxyphenyl)-7-[(1S)-1-phenylpropyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]-2-[[(3S,8S)-3-(4-phenoxyphenyl)-7-[(1S)-1-phenylpropyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoic acid is CC[C@@H](c1ccccc1)N1Cc2cc3c(cc2C[C@H]1C(=O)N[C@@H](Cc1ccc(-c2ccnc(C)c2C)cc1)C(=O)O)OC[C@H](c1ccc(Oc2ccccc2)cc1)O3.
What is the InChIKey of (2S)-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]-2-[[(3S,8S)-3-(4-phenoxyphenyl)-7-[(1S)-1-phenylpropyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoic acid?
The InChIKey is OECQSOKMRHOYGY-DSMKTCEVSA-N. The full InChI is InChI=1S/C49H47N3O6/c1-4-43(35-11-7-5-8-12-35)52-29-38-28-46-45(56-30-47(58-46)36-19-21-40(22-20-36)57-39-13-9-6-10-14-39)27-37(38)26-44(52)48(53)51-42(49(54)55)25-33-15-17-34(18-16-33)41-23-24-50-32(3)31(41)2/h5-24,27-28,42-44,47H,4,25-26,29-30H2,1-3H3,(H,51,53)(H,54,55)/t42-,43-,44-,47+/m0/s1.
What are the key properties of (2S)-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]-2-[[(3S,8S)-3-(4-phenoxyphenyl)-7-[(1S)-1-phenylpropyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoic acid?
(2S)-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]-2-[[(3S,8S)-3-(4-phenoxyphenyl)-7-[(1S)-1-phenylpropyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoic acid has a molecular weight of 773.93 g/mol, XLogP of 9.36, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]-2-[[(3S,8S)-3-(4-phenoxyphenyl)-7-[(1S)-1-phenylpropyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoic acid is sourced from PubChem (CID 58327285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).