(2S)-2-[[(3S,8S)-3-[4-(cyclohexylmethoxy)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 58327552

IUPAC(2S)-2-[[(3S,8S)-3-[4-(cyclohexylmethoxy)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(OCC2CCCCC2)cc1)O3
InChIInChI=1S/C50H55N3O6/c1-4-44(37-13-9-6-10-14-37)53-29-40-28-47-46(58-31-48(59-47)38-19-21-41(22-20-38)57-30-35-11-7-5-8-12-35)27-39(40)26-45(53)49(54)52-43(50(55)56)25-34-15-17-36(18-16-34)42-23-24-51-33(3)32(42)2/h6,9-10,13-24,27-28,35,43-45,48H,4-5,7-8,11-12,25-26,29-31H2,1-3H3,(H,52,54)(H,55,56)/t43-,44-,45-,48+/m0/s1
InChIKeyBNUFTAKJIDKGNT-ZTAAISNPSA-N
MW794.01 g/mol
LogP9.53
Rot. Bonds13

About (2S)-2-[[(3S,8S)-3-[4-(cyclohexylmethoxy)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-(cyclohexylmethoxy)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 58327552) has the molecular formula C50H55N3O6 and a molecular weight of 794.01 g/mol. Its IUPAC name is (2S)-2-[[(3S,8S)-3-[4-(cyclohexylmethoxy)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-(cyclohexylmethoxy)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 CID58327552
Molecular FormulaC50H55N3O6
Molecular Weight794.01 g/mol
Exact Mass793.41
IUPAC Name(2S)-2-[[(3S,8S)-3-[4-(cyclohexylmethoxy)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(OCC2CCCCC2)cc1)O3
InChIInChI=1S/C50H55N3O6/c1-4-44(37-13-9-6-10-14-37)53-29-40-28-47-46(58-31-48(59-47)38-19-21-41(22-20-38)57-30-35-11-7-5-8-12-35)27-39(40)26-45(53)49(54)52-43(50(55)56)25-34-15-17-36(18-16-34)42-23-24-51-33(3)32(42)2/h6,9-10,13-24,27-28,35,43-45,48H,4-5,7-8,11-12,25-26,29-31H2,1-3H3,(H,52,54)(H,55,56)/t43-,44-,45-,48+/m0/s1
InChIKeyBNUFTAKJIDKGNT-ZTAAISNPSA-N
XLogP9.53
TPSA110.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
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-(cyclohexylmethoxy)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-(cyclohexylmethoxy)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-(cyclohexylmethoxy)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 58327552) is (2S)-2-[[(3S,8S)-3-[4-(cyclohexylmethoxy)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-(cyclohexylmethoxy)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-(cyclohexylmethoxy)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(OCC2CCCCC2)cc1)O3.
What is the InChIKey of (2S)-2-[[(3S,8S)-3-[4-(cyclohexylmethoxy)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 BNUFTAKJIDKGNT-ZTAAISNPSA-N. The full InChI is InChI=1S/C50H55N3O6/c1-4-44(37-13-9-6-10-14-37)53-29-40-28-47-46(58-31-48(59-47)38-19-21-41(22-20-38)57-30-35-11-7-5-8-12-35)27-39(40)26-45(53)49(54)52-43(50(55)56)25-34-15-17-36(18-16-34)42-23-24-51-33(3)32(42)2/h6,9-10,13-24,27-28,35,43-45,48H,4-5,7-8,11-12,25-26,29-31H2,1-3H3,(H,52,54)(H,55,56)/t43-,44-,45-,48+/m0/s1.
What are the key properties of (2S)-2-[[(3S,8S)-3-[4-(cyclohexylmethoxy)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-(cyclohexylmethoxy)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, 13 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-(cyclohexylmethoxy)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 58327552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).