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

C50H48ClN3O6 — CID 58327515

IUPAC(2S)-2-[[(3S,8S)-3-[4-[(4-chlorophenyl)methoxy]phenyl]-7-[(1S)-1-phenylpropyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-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(OCc2ccc(Cl)cc2)cc1)O3
InChIInChI=1S/C50H48ClN3O6/c1-4-44(36-8-6-5-7-9-36)54-28-39-27-47-46(59-30-48(60-47)37-16-20-41(21-17-37)58-29-34-12-18-40(51)19-13-34)26-38(39)25-45(54)49(55)53-43(50(56)57)24-33-10-14-35(15-11-33)42-22-23-52-32(3)31(42)2/h5-23,26-27,43-45,48H,4,24-25,28-30H2,1-3H3,(H,53,55)(H,56,57)/t43-,44-,45-,48+/m0/s1
InChIKeyPRSGADJHIZRQHC-ZTAAISNPSA-N
MW822.40 g/mol
LogP9.80
Rot. Bonds13

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

(2S)-2-[[(3S,8S)-3-[4-[(4-chlorophenyl)methoxy]phenyl]-7-[(1S)-1-phenylpropyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid (PubChem CID 58327515) has the molecular formula C50H48ClN3O6 and a molecular weight of 822.40 g/mol. Its IUPAC name is (2S)-2-[[(3S,8S)-3-[4-[(4-chlorophenyl)methoxy]phenyl]-7-[(1S)-1-phenylpropyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(3S,8S)-3-[4-[(4-chlorophenyl)methoxy]phenyl]-7-[(1S)-1-phenylpropyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid
PubChem CID58327515
Molecular FormulaC50H48ClN3O6
Molecular Weight822.40 g/mol
Exact Mass821.32
IUPAC Name(2S)-2-[[(3S,8S)-3-[4-[(4-chlorophenyl)methoxy]phenyl]-7-[(1S)-1-phenylpropyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-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(OCc2ccc(Cl)cc2)cc1)O3
InChIInChI=1S/C50H48ClN3O6/c1-4-44(36-8-6-5-7-9-36)54-28-39-27-47-46(59-30-48(60-47)37-16-20-41(21-17-37)58-29-34-12-18-40(51)19-13-34)26-38(39)25-45(54)49(55)53-43(50(56)57)24-33-10-14-35(15-11-33)42-22-23-52-32(3)31(42)2/h5-23,26-27,43-45,48H,4,24-25,28-30H2,1-3H3,(H,53,55)(H,56,57)/t43-,44-,45-,48+/m0/s1
InChIKeyPRSGADJHIZRQHC-ZTAAISNPSA-N
XLogP9.80
TPSA110.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.40
LogP ≤ 59.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[(3S,8S)-3-[4-[(4-chlorophenyl)methoxy]phenyl]-7-[(1S)-1-phenylpropyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-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-[(4-chlorophenyl)methoxy]phenyl]-7-[(1S)-1-phenylpropyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[(3S,8S)-3-[4-[(4-chlorophenyl)methoxy]phenyl]-7-[(1S)-1-phenylpropyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid (CID 58327515) is (2S)-2-[[(3S,8S)-3-[4-[(4-chlorophenyl)methoxy]phenyl]-7-[(1S)-1-phenylpropyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[(3S,8S)-3-[4-[(4-chlorophenyl)methoxy]phenyl]-7-[(1S)-1-phenylpropyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[(3S,8S)-3-[4-[(4-chlorophenyl)methoxy]phenyl]-7-[(1S)-1-phenylpropyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-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(OCc2ccc(Cl)cc2)cc1)O3.
What is the InChIKey of (2S)-2-[[(3S,8S)-3-[4-[(4-chlorophenyl)methoxy]phenyl]-7-[(1S)-1-phenylpropyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid?
The InChIKey is PRSGADJHIZRQHC-ZTAAISNPSA-N. The full InChI is InChI=1S/C50H48ClN3O6/c1-4-44(36-8-6-5-7-9-36)54-28-39-27-47-46(59-30-48(60-47)37-16-20-41(21-17-37)58-29-34-12-18-40(51)19-13-34)26-38(39)25-45(54)49(55)53-43(50(56)57)24-33-10-14-35(15-11-33)42-22-23-52-32(3)31(42)2/h5-23,26-27,43-45,48H,4,24-25,28-30H2,1-3H3,(H,53,55)(H,56,57)/t43-,44-,45-,48+/m0/s1.
What are the key properties of (2S)-2-[[(3S,8S)-3-[4-[(4-chlorophenyl)methoxy]phenyl]-7-[(1S)-1-phenylpropyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid?
(2S)-2-[[(3S,8S)-3-[4-[(4-chlorophenyl)methoxy]phenyl]-7-[(1S)-1-phenylpropyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid has a molecular weight of 822.40 g/mol, XLogP of 9.80, 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-[(4-chlorophenyl)methoxy]phenyl]-7-[(1S)-1-phenylpropyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid is sourced from PubChem (CID 58327515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).