(2S)-2-[[(3S,8S)-3-[4-[2-(dimethylamino)ethoxy]phenyl]-7-[(1S)-1-phenylpropyl]-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

C47H52N4O6 — CID 58327104

IUPAC(2S)-2-[[(3S,8S)-3-[4-[2-(dimethylamino)ethoxy]phenyl]-7-[(1S)-1-phenylpropyl]-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
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(OCCN(C)C)cc1)O3
InChIInChI=1S/C47H52N4O6/c1-6-41(34-10-8-7-9-11-34)51-28-37-27-44-43(56-29-45(57-44)35-16-18-38(19-17-35)55-23-22-50(4)5)26-36(37)25-42(51)46(52)49-40(47(53)54)24-32-12-14-33(15-13-32)39-20-21-48-31(3)30(39)2/h7-21,26-27,40-42,45H,6,22-25,28-29H2,1-5H3,(H,49,52)(H,53,54)/t40-,41-,42-,45+/m0/s1
InChIKeyFVIIAOOQYMVMDA-YSBVQXAESA-N
MW768.95 g/mol
LogP7.51
Rot. Bonds14

About (2S)-2-[[(3S,8S)-3-[4-[2-(dimethylamino)ethoxy]phenyl]-7-[(1S)-1-phenylpropyl]-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)-3-[4-[2-(dimethylamino)ethoxy]phenyl]-7-[(1S)-1-phenylpropyl]-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 58327104) has the molecular formula C47H52N4O6 and a molecular weight of 768.95 g/mol. Its IUPAC name is (2S)-2-[[(3S,8S)-3-[4-[2-(dimethylamino)ethoxy]phenyl]-7-[(1S)-1-phenylpropyl]-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)-3-[4-[2-(dimethylamino)ethoxy]phenyl]-7-[(1S)-1-phenylpropyl]-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 CID58327104
Molecular FormulaC47H52N4O6
Molecular Weight768.95 g/mol
Exact Mass768.39
IUPAC Name(2S)-2-[[(3S,8S)-3-[4-[2-(dimethylamino)ethoxy]phenyl]-7-[(1S)-1-phenylpropyl]-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
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(OCCN(C)C)cc1)O3
InChIInChI=1S/C47H52N4O6/c1-6-41(34-10-8-7-9-11-34)51-28-37-27-44-43(56-29-45(57-44)35-16-18-38(19-17-35)55-23-22-50(4)5)26-36(37)25-42(51)46(52)49-40(47(53)54)24-32-12-14-33(15-13-32)39-20-21-48-31(3)30(39)2/h7-21,26-27,40-42,45H,6,22-25,28-29H2,1-5H3,(H,49,52)(H,53,54)/t40-,41-,42-,45+/m0/s1
InChIKeyFVIIAOOQYMVMDA-YSBVQXAESA-N
XLogP7.51
TPSA113.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.95
LogP ≤ 57.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[(3S,8S)-3-[4-[2-(dimethylamino)ethoxy]phenyl]-7-[(1S)-1-phenylpropyl]-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)-3-[4-[2-(dimethylamino)ethoxy]phenyl]-7-[(1S)-1-phenylpropyl]-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)-3-[4-[2-(dimethylamino)ethoxy]phenyl]-7-[(1S)-1-phenylpropyl]-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 58327104) is (2S)-2-[[(3S,8S)-3-[4-[2-(dimethylamino)ethoxy]phenyl]-7-[(1S)-1-phenylpropyl]-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)-3-[4-[2-(dimethylamino)ethoxy]phenyl]-7-[(1S)-1-phenylpropyl]-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)-3-[4-[2-(dimethylamino)ethoxy]phenyl]-7-[(1S)-1-phenylpropyl]-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 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(OCCN(C)C)cc1)O3.
What is the InChIKey of (2S)-2-[[(3S,8S)-3-[4-[2-(dimethylamino)ethoxy]phenyl]-7-[(1S)-1-phenylpropyl]-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 FVIIAOOQYMVMDA-YSBVQXAESA-N. The full InChI is InChI=1S/C47H52N4O6/c1-6-41(34-10-8-7-9-11-34)51-28-37-27-44-43(56-29-45(57-44)35-16-18-38(19-17-35)55-23-22-50(4)5)26-36(37)25-42(51)46(52)49-40(47(53)54)24-32-12-14-33(15-13-32)39-20-21-48-31(3)30(39)2/h7-21,26-27,40-42,45H,6,22-25,28-29H2,1-5H3,(H,49,52)(H,53,54)/t40-,41-,42-,45+/m0/s1.
What are the key properties of (2S)-2-[[(3S,8S)-3-[4-[2-(dimethylamino)ethoxy]phenyl]-7-[(1S)-1-phenylpropyl]-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)-3-[4-[2-(dimethylamino)ethoxy]phenyl]-7-[(1S)-1-phenylpropyl]-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 768.95 g/mol, XLogP of 7.51, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3S,8S)-3-[4-[2-(dimethylamino)ethoxy]phenyl]-7-[(1S)-1-phenylpropyl]-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 58327104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).