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

C49H48N4O6 — CID 58327579

IUPAC(2S)-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]-2-[[(3S,8S)-7-[(1S)-1-phenylpropyl]-3-[4-(pyridin-3-ylmethoxy)phenyl]-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(OCc2cccnc2)cc1)O3
InChIInChI=1S/C49H48N4O6/c1-4-43(36-10-6-5-7-11-36)53-28-39-26-46-45(58-30-47(59-46)37-16-18-40(19-17-37)57-29-34-9-8-21-50-27-34)25-38(39)24-44(53)48(54)52-42(49(55)56)23-33-12-14-35(15-13-33)41-20-22-51-32(3)31(41)2/h5-22,25-27,42-44,47H,4,23-24,28-30H2,1-3H3,(H,52,54)(H,55,56)/t42-,43-,44-,47+/m0/s1
InChIKeyZISDKXPSVVTJKR-DSMKTCEVSA-N
MW788.95 g/mol
LogP8.54
Rot. Bonds13

About (2S)-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]-2-[[(3S,8S)-7-[(1S)-1-phenylpropyl]-3-[4-(pyridin-3-ylmethoxy)phenyl]-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)-7-[(1S)-1-phenylpropyl]-3-[4-(pyridin-3-ylmethoxy)phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoic acid (PubChem CID 58327579) has the molecular formula C49H48N4O6 and a molecular weight of 788.95 g/mol. Its IUPAC name is (2S)-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]-2-[[(3S,8S)-7-[(1S)-1-phenylpropyl]-3-[4-(pyridin-3-ylmethoxy)phenyl]-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)-7-[(1S)-1-phenylpropyl]-3-[4-(pyridin-3-ylmethoxy)phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoic acid
PubChem CID58327579
Molecular FormulaC49H48N4O6
Molecular Weight788.95 g/mol
Exact Mass788.36
IUPAC Name(2S)-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]-2-[[(3S,8S)-7-[(1S)-1-phenylpropyl]-3-[4-(pyridin-3-ylmethoxy)phenyl]-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(OCc2cccnc2)cc1)O3
InChIInChI=1S/C49H48N4O6/c1-4-43(36-10-6-5-7-11-36)53-28-39-26-46-45(58-30-47(59-46)37-16-18-40(19-17-37)57-29-34-9-8-21-50-27-34)25-38(39)24-44(53)48(54)52-42(49(55)56)23-33-12-14-35(15-13-33)41-20-22-51-32(3)31(41)2/h5-22,25-27,42-44,47H,4,23-24,28-30H2,1-3H3,(H,52,54)(H,55,56)/t42-,43-,44-,47+/m0/s1
InChIKeyZISDKXPSVVTJKR-DSMKTCEVSA-N
XLogP8.54
TPSA123.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.95
LogP ≤ 58.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]-2-[[(3S,8S)-7-[(1S)-1-phenylpropyl]-3-[4-(pyridin-3-ylmethoxy)phenyl]-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)-7-[(1S)-1-phenylpropyl]-3-[4-(pyridin-3-ylmethoxy)phenyl]-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)-7-[(1S)-1-phenylpropyl]-3-[4-(pyridin-3-ylmethoxy)phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoic acid (CID 58327579) is (2S)-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]-2-[[(3S,8S)-7-[(1S)-1-phenylpropyl]-3-[4-(pyridin-3-ylmethoxy)phenyl]-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)-7-[(1S)-1-phenylpropyl]-3-[4-(pyridin-3-ylmethoxy)phenyl]-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)-7-[(1S)-1-phenylpropyl]-3-[4-(pyridin-3-ylmethoxy)phenyl]-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(OCc2cccnc2)cc1)O3.
What is the InChIKey of (2S)-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]-2-[[(3S,8S)-7-[(1S)-1-phenylpropyl]-3-[4-(pyridin-3-ylmethoxy)phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoic acid?
The InChIKey is ZISDKXPSVVTJKR-DSMKTCEVSA-N. The full InChI is InChI=1S/C49H48N4O6/c1-4-43(36-10-6-5-7-11-36)53-28-39-26-46-45(58-30-47(59-46)37-16-18-40(19-17-37)57-29-34-9-8-21-50-27-34)25-38(39)24-44(53)48(54)52-42(49(55)56)23-33-12-14-35(15-13-33)41-20-22-51-32(3)31(41)2/h5-22,25-27,42-44,47H,4,23-24,28-30H2,1-3H3,(H,52,54)(H,55,56)/t42-,43-,44-,47+/m0/s1.
What are the key properties of (2S)-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]-2-[[(3S,8S)-7-[(1S)-1-phenylpropyl]-3-[4-(pyridin-3-ylmethoxy)phenyl]-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)-7-[(1S)-1-phenylpropyl]-3-[4-(pyridin-3-ylmethoxy)phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoic acid has a molecular weight of 788.95 g/mol, XLogP of 8.54, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]-2-[[(3S,8S)-7-[(1S)-1-phenylpropyl]-3-[4-(pyridin-3-ylmethoxy)phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoic acid is sourced from PubChem (CID 58327579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).