(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-oxo-1H-pyridin-4-yl)phenyl]propanoic acid

C48H43Cl2N3O7 — CID 58327243

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-oxo-1H-pyridin-4-yl)phenyl]propanoic acid
SMILESCC[C@@H](c1ccccc1)N1Cc2cc3c(cc2C[C@H]1C(=O)N[C@@H](Cc1ccc(-c2cc[nH]c(=O)c2)cc1)C(=O)O)OC[C@H](c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)O3
InChIInChI=1S/C48H43Cl2N3O7/c1-2-41(32-6-4-3-5-7-32)53-26-36-24-44-43(59-28-45(60-44)33-13-15-37(16-14-33)58-27-30-10-17-38(49)39(50)20-30)23-35(36)22-42(53)47(55)52-40(48(56)57)21-29-8-11-31(12-9-29)34-18-19-51-46(54)25-34/h3-20,23-25,40-42,45H,2,21-22,26-28H2,1H3,(H,51,54)(H,52,55)(H,56,57)/t40-,41-,42-,45+/m0/s1
InChIKeySDESHPFCMJBRMA-YSBVQXAESA-N
MW844.79 g/mol
LogP9.13
Rot. Bonds13

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-oxo-1H-pyridin-4-yl)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-oxo-1H-pyridin-4-yl)phenyl]propanoic acid (PubChem CID 58327243) has the molecular formula C48H43Cl2N3O7 and a molecular weight of 844.79 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-oxo-1H-pyridin-4-yl)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-oxo-1H-pyridin-4-yl)phenyl]propanoic acid
PubChem CID58327243
Molecular FormulaC48H43Cl2N3O7
Molecular Weight844.79 g/mol
Exact Mass843.25
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-oxo-1H-pyridin-4-yl)phenyl]propanoic acid
SMILESCC[C@@H](c1ccccc1)N1Cc2cc3c(cc2C[C@H]1C(=O)N[C@@H](Cc1ccc(-c2cc[nH]c(=O)c2)cc1)C(=O)O)OC[C@H](c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)O3
InChIInChI=1S/C48H43Cl2N3O7/c1-2-41(32-6-4-3-5-7-32)53-26-36-24-44-43(59-28-45(60-44)33-13-15-37(16-14-33)58-27-30-10-17-38(49)39(50)20-30)23-35(36)22-42(53)47(55)52-40(48(56)57)21-29-8-11-31(12-9-29)34-18-19-51-46(54)25-34/h3-20,23-25,40-42,45H,2,21-22,26-28H2,1H3,(H,51,54)(H,52,55)(H,56,57)/t40-,41-,42-,45+/m0/s1
InChIKeySDESHPFCMJBRMA-YSBVQXAESA-N
XLogP9.13
TPSA130.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.79
LogP ≤ 59.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-oxo-1H-pyridin-4-yl)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-oxo-1H-pyridin-4-yl)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-oxo-1H-pyridin-4-yl)phenyl]propanoic acid (CID 58327243) 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-oxo-1H-pyridin-4-yl)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-oxo-1H-pyridin-4-yl)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-oxo-1H-pyridin-4-yl)phenyl]propanoic acid is CC[C@@H](c1ccccc1)N1Cc2cc3c(cc2C[C@H]1C(=O)N[C@@H](Cc1ccc(-c2cc[nH]c(=O)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-oxo-1H-pyridin-4-yl)phenyl]propanoic acid?
The InChIKey is SDESHPFCMJBRMA-YSBVQXAESA-N. The full InChI is InChI=1S/C48H43Cl2N3O7/c1-2-41(32-6-4-3-5-7-32)53-26-36-24-44-43(59-28-45(60-44)33-13-15-37(16-14-33)58-27-30-10-17-38(49)39(50)20-30)23-35(36)22-42(53)47(55)52-40(48(56)57)21-29-8-11-31(12-9-29)34-18-19-51-46(54)25-34/h3-20,23-25,40-42,45H,2,21-22,26-28H2,1H3,(H,51,54)(H,52,55)(H,56,57)/t40-,41-,42-,45+/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-oxo-1H-pyridin-4-yl)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-oxo-1H-pyridin-4-yl)phenyl]propanoic acid has a molecular weight of 844.79 g/mol, XLogP of 9.13, 13 rotatable bonds, 3 hydrogen bond donors, and 7 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-oxo-1H-pyridin-4-yl)phenyl]propanoic acid is sourced from PubChem (CID 58327243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).