(2S)-3-[4-(2-amino-4-pyridinyl)phenyl]-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]propanoic acid

C48H44Cl2N4O6 — CID 58327132

IUPAC(2S)-3-[4-(2-amino-4-pyridinyl)phenyl]-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]propanoic acid
SMILESCC[C@@H](c1ccccc1)N1Cc2cc3c(cc2C[C@H]1C(=O)N[C@@H](Cc1ccc(-c2ccnc(N)c2)cc1)C(=O)O)OC[C@H](c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)O3
InChIInChI=1S/C48H44Cl2N4O6/c1-2-41(32-6-4-3-5-7-32)54-26-36-24-44-43(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(54)47(55)53-40(48(56)57)21-29-8-11-31(12-9-29)34-18-19-52-46(51)25-34/h3-20,23-25,40-42,45H,2,21-22,26-28H2,1H3,(H2,51,52)(H,53,55)(H,56,57)/t40-,41-,42-,45+/m0/s1
InChIKeyKAEPCACMLYOFHS-YSBVQXAESA-N
MW843.81 g/mol
LogP9.42
Rot. Bonds13

About (2S)-3-[4-(2-amino-4-pyridinyl)phenyl]-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]propanoic acid

(2S)-3-[4-(2-amino-4-pyridinyl)phenyl]-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]propanoic acid (PubChem CID 58327132) has the molecular formula C48H44Cl2N4O6 and a molecular weight of 843.81 g/mol. Its IUPAC name is (2S)-3-[4-(2-amino-4-pyridinyl)phenyl]-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]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-(2-amino-4-pyridinyl)phenyl]-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]propanoic acid
PubChem CID58327132
Molecular FormulaC48H44Cl2N4O6
Molecular Weight843.81 g/mol
Exact Mass842.26
IUPAC Name(2S)-3-[4-(2-amino-4-pyridinyl)phenyl]-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]propanoic acid
SMILESCC[C@@H](c1ccccc1)N1Cc2cc3c(cc2C[C@H]1C(=O)N[C@@H](Cc1ccc(-c2ccnc(N)c2)cc1)C(=O)O)OC[C@H](c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)O3
InChIInChI=1S/C48H44Cl2N4O6/c1-2-41(32-6-4-3-5-7-32)54-26-36-24-44-43(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(54)47(55)53-40(48(56)57)21-29-8-11-31(12-9-29)34-18-19-52-46(51)25-34/h3-20,23-25,40-42,45H,2,21-22,26-28H2,1H3,(H2,51,52)(H,53,55)(H,56,57)/t40-,41-,42-,45+/m0/s1
InChIKeyKAEPCACMLYOFHS-YSBVQXAESA-N
XLogP9.42
TPSA136.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.81
LogP ≤ 59.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S)-3-[4-(2-amino-4-pyridinyl)phenyl]-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]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(2-amino-4-pyridinyl)phenyl]-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]propanoic acid?
The IUPAC name of (2S)-3-[4-(2-amino-4-pyridinyl)phenyl]-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]propanoic acid (CID 58327132) is (2S)-3-[4-(2-amino-4-pyridinyl)phenyl]-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]propanoic acid.
What is the SMILES notation for (2S)-3-[4-(2-amino-4-pyridinyl)phenyl]-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]propanoic acid?
The canonical SMILES for (2S)-3-[4-(2-amino-4-pyridinyl)phenyl]-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]propanoic acid is CC[C@@H](c1ccccc1)N1Cc2cc3c(cc2C[C@H]1C(=O)N[C@@H](Cc1ccc(-c2ccnc(N)c2)cc1)C(=O)O)OC[C@H](c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)O3.
What is the InChIKey of (2S)-3-[4-(2-amino-4-pyridinyl)phenyl]-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]propanoic acid?
The InChIKey is KAEPCACMLYOFHS-YSBVQXAESA-N. The full InChI is InChI=1S/C48H44Cl2N4O6/c1-2-41(32-6-4-3-5-7-32)54-26-36-24-44-43(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(54)47(55)53-40(48(56)57)21-29-8-11-31(12-9-29)34-18-19-52-46(51)25-34/h3-20,23-25,40-42,45H,2,21-22,26-28H2,1H3,(H2,51,52)(H,53,55)(H,56,57)/t40-,41-,42-,45+/m0/s1.
What are the key properties of (2S)-3-[4-(2-amino-4-pyridinyl)phenyl]-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]propanoic acid?
(2S)-3-[4-(2-amino-4-pyridinyl)phenyl]-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]propanoic acid has a molecular weight of 843.81 g/mol, XLogP of 9.42, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-(2-amino-4-pyridinyl)phenyl]-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]propanoic acid is sourced from PubChem (CID 58327132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).