(2S)-2-[[(3S,8S)-3-[4-[(3,5-difluorophenyl)methoxy]phenyl]-7-(2,5-dimethyl-1,3-oxazole-4-carbonyl)-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

C47H42F2N4O8 — CID 58327571

IUPAC(2S)-2-[[(3S,8S)-3-[4-[(3,5-difluorophenyl)methoxy]phenyl]-7-(2,5-dimethyl-1,3-oxazole-4-carbonyl)-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
SMILESCc1nc(C(=O)N2Cc3cc4c(cc3C[C@H]2C(=O)N[C@@H](Cc2ccc(-c3ccnc(C)c3C)cc2)C(=O)O)OC[C@H](c2ccc(OCc3cc(F)cc(F)c3)cc2)O4)c(C)o1
InChIInChI=1S/C47H42F2N4O8/c1-25-26(2)50-14-13-38(25)31-7-5-29(6-8-31)17-39(47(56)57)52-45(54)40-18-33-19-41-42(20-34(33)22-53(40)46(55)44-27(3)60-28(4)51-44)61-43(24-59-41)32-9-11-37(12-10-32)58-23-30-15-35(48)21-36(49)16-30/h5-16,19-21,39-40,43H,17-18,22-24H2,1-4H3,(H,52,54)(H,56,57)/t39-,40-,43+/m0/s1
InChIKeySEVGMYUJUMNFKG-IWJNXRQDSA-N
MW828.87 g/mol
LogP7.72
Rot. Bonds11

About (2S)-2-[[(3S,8S)-3-[4-[(3,5-difluorophenyl)methoxy]phenyl]-7-(2,5-dimethyl-1,3-oxazole-4-carbonyl)-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-[(3,5-difluorophenyl)methoxy]phenyl]-7-(2,5-dimethyl-1,3-oxazole-4-carbonyl)-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 58327571) has the molecular formula C47H42F2N4O8 and a molecular weight of 828.87 g/mol. Its IUPAC name is (2S)-2-[[(3S,8S)-3-[4-[(3,5-difluorophenyl)methoxy]phenyl]-7-(2,5-dimethyl-1,3-oxazole-4-carbonyl)-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-[(3,5-difluorophenyl)methoxy]phenyl]-7-(2,5-dimethyl-1,3-oxazole-4-carbonyl)-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 CID58327571
Molecular FormulaC47H42F2N4O8
Molecular Weight828.87 g/mol
Exact Mass828.30
IUPAC Name(2S)-2-[[(3S,8S)-3-[4-[(3,5-difluorophenyl)methoxy]phenyl]-7-(2,5-dimethyl-1,3-oxazole-4-carbonyl)-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
SMILESCc1nc(C(=O)N2Cc3cc4c(cc3C[C@H]2C(=O)N[C@@H](Cc2ccc(-c3ccnc(C)c3C)cc2)C(=O)O)OC[C@H](c2ccc(OCc3cc(F)cc(F)c3)cc2)O4)c(C)o1
InChIInChI=1S/C47H42F2N4O8/c1-25-26(2)50-14-13-38(25)31-7-5-29(6-8-31)17-39(47(56)57)52-45(54)40-18-33-19-41-42(20-34(33)22-53(40)46(55)44-27(3)60-28(4)51-44)61-43(24-59-41)32-9-11-37(12-10-32)58-23-30-15-35(48)21-36(49)16-30/h5-16,19-21,39-40,43H,17-18,22-24H2,1-4H3,(H,52,54)(H,56,57)/t39-,40-,43+/m0/s1
InChIKeySEVGMYUJUMNFKG-IWJNXRQDSA-N
XLogP7.72
TPSA153.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.87
LogP ≤ 57.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[[(3S,8S)-3-[4-[(3,5-difluorophenyl)methoxy]phenyl]-7-(2,5-dimethyl-1,3-oxazole-4-carbonyl)-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-[(3,5-difluorophenyl)methoxy]phenyl]-7-(2,5-dimethyl-1,3-oxazole-4-carbonyl)-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-[(3,5-difluorophenyl)methoxy]phenyl]-7-(2,5-dimethyl-1,3-oxazole-4-carbonyl)-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 58327571) is (2S)-2-[[(3S,8S)-3-[4-[(3,5-difluorophenyl)methoxy]phenyl]-7-(2,5-dimethyl-1,3-oxazole-4-carbonyl)-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-[(3,5-difluorophenyl)methoxy]phenyl]-7-(2,5-dimethyl-1,3-oxazole-4-carbonyl)-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-[(3,5-difluorophenyl)methoxy]phenyl]-7-(2,5-dimethyl-1,3-oxazole-4-carbonyl)-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 Cc1nc(C(=O)N2Cc3cc4c(cc3C[C@H]2C(=O)N[C@@H](Cc2ccc(-c3ccnc(C)c3C)cc2)C(=O)O)OC[C@H](c2ccc(OCc3cc(F)cc(F)c3)cc2)O4)c(C)o1.
What is the InChIKey of (2S)-2-[[(3S,8S)-3-[4-[(3,5-difluorophenyl)methoxy]phenyl]-7-(2,5-dimethyl-1,3-oxazole-4-carbonyl)-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 SEVGMYUJUMNFKG-IWJNXRQDSA-N. The full InChI is InChI=1S/C47H42F2N4O8/c1-25-26(2)50-14-13-38(25)31-7-5-29(6-8-31)17-39(47(56)57)52-45(54)40-18-33-19-41-42(20-34(33)22-53(40)46(55)44-27(3)60-28(4)51-44)61-43(24-59-41)32-9-11-37(12-10-32)58-23-30-15-35(48)21-36(49)16-30/h5-16,19-21,39-40,43H,17-18,22-24H2,1-4H3,(H,52,54)(H,56,57)/t39-,40-,43+/m0/s1.
What are the key properties of (2S)-2-[[(3S,8S)-3-[4-[(3,5-difluorophenyl)methoxy]phenyl]-7-(2,5-dimethyl-1,3-oxazole-4-carbonyl)-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-[(3,5-difluorophenyl)methoxy]phenyl]-7-(2,5-dimethyl-1,3-oxazole-4-carbonyl)-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 828.87 g/mol, XLogP of 7.72, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3S,8S)-3-[4-[(3,5-difluorophenyl)methoxy]phenyl]-7-(2,5-dimethyl-1,3-oxazole-4-carbonyl)-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 58327571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).