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

C49H45Cl2N3O7 — CID 58327385

IUPAC(2S)-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(1S)-1-phenylpropyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2-methoxy-4-pyridinyl)phenyl]propanoic acid
SMILESCC[C@@H](c1ccccc1)N1Cc2cc3c(cc2C[C@H]1C(=O)N[C@@H](Cc1ccc(-c2ccnc(OC)c2)cc1)C(=O)O)OC[C@H](c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)O3
InChIInChI=1S/C49H45Cl2N3O7/c1-3-42(33-7-5-4-6-8-33)54-27-37-25-45-44(60-29-46(61-45)34-14-16-38(17-15-34)59-28-31-11-18-39(50)40(51)21-31)24-36(37)23-43(54)48(55)53-41(49(56)57)22-30-9-12-32(13-10-30)35-19-20-52-47(26-35)58-2/h4-21,24-26,41-43,46H,3,22-23,27-29H2,1-2H3,(H,53,55)(H,56,57)/t41-,42-,43-,46+/m0/s1
InChIKeyLSLOEHCPXUAISW-WWKIHPBISA-N
MW858.82 g/mol
LogP9.85
Rot. Bonds14

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

(2S)-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(1S)-1-phenylpropyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2-methoxy-4-pyridinyl)phenyl]propanoic acid (PubChem CID 58327385) has the molecular formula C49H45Cl2N3O7 and a molecular weight of 858.82 g/mol. Its IUPAC name is (2S)-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(1S)-1-phenylpropyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2-methoxy-4-pyridinyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(1S)-1-phenylpropyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2-methoxy-4-pyridinyl)phenyl]propanoic acid
PubChem CID58327385
Molecular FormulaC49H45Cl2N3O7
Molecular Weight858.82 g/mol
Exact Mass857.26
IUPAC Name(2S)-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(1S)-1-phenylpropyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2-methoxy-4-pyridinyl)phenyl]propanoic acid
SMILESCC[C@@H](c1ccccc1)N1Cc2cc3c(cc2C[C@H]1C(=O)N[C@@H](Cc1ccc(-c2ccnc(OC)c2)cc1)C(=O)O)OC[C@H](c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)O3
InChIInChI=1S/C49H45Cl2N3O7/c1-3-42(33-7-5-4-6-8-33)54-27-37-25-45-44(60-29-46(61-45)34-14-16-38(17-15-34)59-28-31-11-18-39(50)40(51)21-31)24-36(37)23-43(54)48(55)53-41(49(56)57)22-30-9-12-32(13-10-30)35-19-20-52-47(26-35)58-2/h4-21,24-26,41-43,46H,3,22-23,27-29H2,1-2H3,(H,53,55)(H,56,57)/t41-,42-,43-,46+/m0/s1
InChIKeyLSLOEHCPXUAISW-WWKIHPBISA-N
XLogP9.85
TPSA119.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.82
LogP ≤ 59.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(1S)-1-phenylpropyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2-methoxy-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-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(1S)-1-phenylpropyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2-methoxy-4-pyridinyl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(1S)-1-phenylpropyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2-methoxy-4-pyridinyl)phenyl]propanoic acid (CID 58327385) is (2S)-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(1S)-1-phenylpropyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2-methoxy-4-pyridinyl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(1S)-1-phenylpropyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2-methoxy-4-pyridinyl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(1S)-1-phenylpropyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2-methoxy-4-pyridinyl)phenyl]propanoic acid is CC[C@@H](c1ccccc1)N1Cc2cc3c(cc2C[C@H]1C(=O)N[C@@H](Cc1ccc(-c2ccnc(OC)c2)cc1)C(=O)O)OC[C@H](c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)O3.
What is the InChIKey of (2S)-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(1S)-1-phenylpropyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2-methoxy-4-pyridinyl)phenyl]propanoic acid?
The InChIKey is LSLOEHCPXUAISW-WWKIHPBISA-N. The full InChI is InChI=1S/C49H45Cl2N3O7/c1-3-42(33-7-5-4-6-8-33)54-27-37-25-45-44(60-29-46(61-45)34-14-16-38(17-15-34)59-28-31-11-18-39(50)40(51)21-31)24-36(37)23-43(54)48(55)53-41(49(56)57)22-30-9-12-32(13-10-30)35-19-20-52-47(26-35)58-2/h4-21,24-26,41-43,46H,3,22-23,27-29H2,1-2H3,(H,53,55)(H,56,57)/t41-,42-,43-,46+/m0/s1.
What are the key properties of (2S)-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(1S)-1-phenylpropyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2-methoxy-4-pyridinyl)phenyl]propanoic acid?
(2S)-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(1S)-1-phenylpropyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2-methoxy-4-pyridinyl)phenyl]propanoic acid has a molecular weight of 858.82 g/mol, XLogP of 9.85, 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-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(1S)-1-phenylpropyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2-methoxy-4-pyridinyl)phenyl]propanoic acid is sourced from PubChem (CID 58327385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).