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

C49H55N3O6 — CID 58327145

IUPAC(2S)-2-[[(3S,8S)-3-[4-(3,3-dimethylbutoxy)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(OCCC(C)(C)C)cc1)O3
InChIInChI=1S/C49H55N3O6/c1-7-42(35-11-9-8-10-12-35)52-29-38-28-45-44(57-30-46(58-45)36-17-19-39(20-18-36)56-24-22-49(4,5)6)27-37(38)26-43(52)47(53)51-41(48(54)55)25-33-13-15-34(16-14-33)40-21-23-50-32(3)31(40)2/h8-21,23,27-28,41-43,46H,7,22,24-26,29-30H2,1-6H3,(H,51,53)(H,54,55)/t41-,42-,43-,46+/m0/s1
InChIKeyODKRFHGCVPPNIF-WWKIHPBISA-N
MW781.99 g/mol
LogP9.38
Rot. Bonds13

About (2S)-2-[[(3S,8S)-3-[4-(3,3-dimethylbutoxy)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-(3,3-dimethylbutoxy)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 58327145) has the molecular formula C49H55N3O6 and a molecular weight of 781.99 g/mol. Its IUPAC name is (2S)-2-[[(3S,8S)-3-[4-(3,3-dimethylbutoxy)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-(3,3-dimethylbutoxy)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 CID58327145
Molecular FormulaC49H55N3O6
Molecular Weight781.99 g/mol
Exact Mass781.41
IUPAC Name(2S)-2-[[(3S,8S)-3-[4-(3,3-dimethylbutoxy)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(OCCC(C)(C)C)cc1)O3
InChIInChI=1S/C49H55N3O6/c1-7-42(35-11-9-8-10-12-35)52-29-38-28-45-44(57-30-46(58-45)36-17-19-39(20-18-36)56-24-22-49(4,5)6)27-37(38)26-43(52)47(53)51-41(48(54)55)25-33-13-15-34(16-14-33)40-21-23-50-32(3)31(40)2/h8-21,23,27-28,41-43,46H,7,22,24-26,29-30H2,1-6H3,(H,51,53)(H,54,55)/t41-,42-,43-,46+/m0/s1
InChIKeyODKRFHGCVPPNIF-WWKIHPBISA-N
XLogP9.38
TPSA110.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.99
LogP ≤ 59.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[(3S,8S)-3-[4-(3,3-dimethylbutoxy)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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3S,8S)-3-[4-(3,3-dimethylbutoxy)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-(3,3-dimethylbutoxy)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 58327145) is (2S)-2-[[(3S,8S)-3-[4-(3,3-dimethylbutoxy)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-(3,3-dimethylbutoxy)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-(3,3-dimethylbutoxy)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(OCCC(C)(C)C)cc1)O3.
What is the InChIKey of (2S)-2-[[(3S,8S)-3-[4-(3,3-dimethylbutoxy)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 ODKRFHGCVPPNIF-WWKIHPBISA-N. The full InChI is InChI=1S/C49H55N3O6/c1-7-42(35-11-9-8-10-12-35)52-29-38-28-45-44(57-30-46(58-45)36-17-19-39(20-18-36)56-24-22-49(4,5)6)27-37(38)26-43(52)47(53)51-41(48(54)55)25-33-13-15-34(16-14-33)40-21-23-50-32(3)31(40)2/h8-21,23,27-28,41-43,46H,7,22,24-26,29-30H2,1-6H3,(H,51,53)(H,54,55)/t41-,42-,43-,46+/m0/s1.
What are the key properties of (2S)-2-[[(3S,8S)-3-[4-(3,3-dimethylbutoxy)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-(3,3-dimethylbutoxy)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 781.99 g/mol, XLogP of 9.38, 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-(3,3-dimethylbutoxy)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 58327145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).