(2S)-2-[[(3S,8S)-3-[4-(2-cyclopentylethoxy)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

C50H55N3O6 — CID 58327206

IUPAC(2S)-2-[[(3S,8S)-3-[4-(2-cyclopentylethoxy)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(OCCC2CCCC2)cc1)O3
InChIInChI=1S/C50H55N3O6/c1-4-44(37-12-6-5-7-13-37)53-30-40-29-47-46(58-31-48(59-47)38-18-20-41(21-19-38)57-25-23-34-10-8-9-11-34)28-39(40)27-45(53)49(54)52-43(50(55)56)26-35-14-16-36(17-15-35)42-22-24-51-33(3)32(42)2/h5-7,12-22,24,28-29,34,43-45,48H,4,8-11,23,25-27,30-31H2,1-3H3,(H,52,54)(H,55,56)/t43-,44-,45-,48+/m0/s1
InChIKeyCHIGSDROJFVHNW-ZTAAISNPSA-N
MW794.01 g/mol
LogP9.53
Rot. Bonds14

About (2S)-2-[[(3S,8S)-3-[4-(2-cyclopentylethoxy)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-cyclopentylethoxy)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 58327206) has the molecular formula C50H55N3O6 and a molecular weight of 794.01 g/mol. Its IUPAC name is (2S)-2-[[(3S,8S)-3-[4-(2-cyclopentylethoxy)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-cyclopentylethoxy)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 CID58327206
Molecular FormulaC50H55N3O6
Molecular Weight794.01 g/mol
Exact Mass793.41
IUPAC Name(2S)-2-[[(3S,8S)-3-[4-(2-cyclopentylethoxy)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(OCCC2CCCC2)cc1)O3
InChIInChI=1S/C50H55N3O6/c1-4-44(37-12-6-5-7-13-37)53-30-40-29-47-46(58-31-48(59-47)38-18-20-41(21-19-38)57-25-23-34-10-8-9-11-34)28-39(40)27-45(53)49(54)52-43(50(55)56)26-35-14-16-36(17-15-35)42-22-24-51-33(3)32(42)2/h5-7,12-22,24,28-29,34,43-45,48H,4,8-11,23,25-27,30-31H2,1-3H3,(H,52,54)(H,55,56)/t43-,44-,45-,48+/m0/s1
InChIKeyCHIGSDROJFVHNW-ZTAAISNPSA-N
XLogP9.53
TPSA110.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.01
LogP ≤ 59.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[(3S,8S)-3-[4-(2-cyclopentylethoxy)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-cyclopentylethoxy)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-cyclopentylethoxy)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 58327206) is (2S)-2-[[(3S,8S)-3-[4-(2-cyclopentylethoxy)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-cyclopentylethoxy)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-cyclopentylethoxy)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(OCCC2CCCC2)cc1)O3.
What is the InChIKey of (2S)-2-[[(3S,8S)-3-[4-(2-cyclopentylethoxy)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 CHIGSDROJFVHNW-ZTAAISNPSA-N. The full InChI is InChI=1S/C50H55N3O6/c1-4-44(37-12-6-5-7-13-37)53-30-40-29-47-46(58-31-48(59-47)38-18-20-41(21-19-38)57-25-23-34-10-8-9-11-34)28-39(40)27-45(53)49(54)52-43(50(55)56)26-35-14-16-36(17-15-35)42-22-24-51-33(3)32(42)2/h5-7,12-22,24,28-29,34,43-45,48H,4,8-11,23,25-27,30-31H2,1-3H3,(H,52,54)(H,55,56)/t43-,44-,45-,48+/m0/s1.
What are the key properties of (2S)-2-[[(3S,8S)-3-[4-(2-cyclopentylethoxy)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-cyclopentylethoxy)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 794.01 g/mol, XLogP of 9.53, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3S,8S)-3-[4-(2-cyclopentylethoxy)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 58327206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).