(2S)-2-[[(3S,8S)-3-[4-[(5-chloro-3-pyridinyl)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

C46H42ClN5O8 — CID 58327147

IUPAC(2S)-2-[[(3S,8S)-3-[4-[(5-chloro-3-pyridinyl)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(OCc3cncc(Cl)c3)cc2)O4)c(C)o1
InChIInChI=1S/C46H42ClN5O8/c1-25-26(2)49-14-13-37(25)31-7-5-29(6-8-31)16-38(46(55)56)51-44(53)39-17-33-18-40-41(19-34(33)22-52(39)45(54)43-27(3)59-28(4)50-43)60-42(24-58-40)32-9-11-36(12-10-32)57-23-30-15-35(47)21-48-20-30/h5-15,18-21,38-39,42H,16-17,22-24H2,1-4H3,(H,51,53)(H,55,56)/t38-,39-,42+/m0/s1
InChIKeyJZNJIPJCVPBIAW-VQRUSENYSA-N
MW828.32 g/mol
LogP7.49
Rot. Bonds11

About (2S)-2-[[(3S,8S)-3-[4-[(5-chloro-3-pyridinyl)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-[(5-chloro-3-pyridinyl)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 58327147) has the molecular formula C46H42ClN5O8 and a molecular weight of 828.32 g/mol. Its IUPAC name is (2S)-2-[[(3S,8S)-3-[4-[(5-chloro-3-pyridinyl)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-[(5-chloro-3-pyridinyl)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 CID58327147
Molecular FormulaC46H42ClN5O8
Molecular Weight828.32 g/mol
Exact Mass827.27
IUPAC Name(2S)-2-[[(3S,8S)-3-[4-[(5-chloro-3-pyridinyl)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(OCc3cncc(Cl)c3)cc2)O4)c(C)o1
InChIInChI=1S/C46H42ClN5O8/c1-25-26(2)49-14-13-37(25)31-7-5-29(6-8-31)16-38(46(55)56)51-44(53)39-17-33-18-40-41(19-34(33)22-52(39)45(54)43-27(3)59-28(4)50-43)60-42(24-58-40)32-9-11-36(12-10-32)57-23-30-15-35(47)21-48-20-30/h5-15,18-21,38-39,42H,16-17,22-24H2,1-4H3,(H,51,53)(H,55,56)/t38-,39-,42+/m0/s1
InChIKeyJZNJIPJCVPBIAW-VQRUSENYSA-N
XLogP7.49
TPSA166.21 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.32
LogP ≤ 57.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (2S)-2-[[(3S,8S)-3-[4-[(5-chloro-3-pyridinyl)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-[(5-chloro-3-pyridinyl)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-[(5-chloro-3-pyridinyl)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 58327147) is (2S)-2-[[(3S,8S)-3-[4-[(5-chloro-3-pyridinyl)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-[(5-chloro-3-pyridinyl)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-[(5-chloro-3-pyridinyl)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(OCc3cncc(Cl)c3)cc2)O4)c(C)o1.
What is the InChIKey of (2S)-2-[[(3S,8S)-3-[4-[(5-chloro-3-pyridinyl)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 JZNJIPJCVPBIAW-VQRUSENYSA-N. The full InChI is InChI=1S/C46H42ClN5O8/c1-25-26(2)49-14-13-37(25)31-7-5-29(6-8-31)16-38(46(55)56)51-44(53)39-17-33-18-40-41(19-34(33)22-52(39)45(54)43-27(3)59-28(4)50-43)60-42(24-58-40)32-9-11-36(12-10-32)57-23-30-15-35(47)21-48-20-30/h5-15,18-21,38-39,42H,16-17,22-24H2,1-4H3,(H,51,53)(H,55,56)/t38-,39-,42+/m0/s1.
What are the key properties of (2S)-2-[[(3S,8S)-3-[4-[(5-chloro-3-pyridinyl)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-[(5-chloro-3-pyridinyl)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 828.32 g/mol, XLogP of 7.49, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3S,8S)-3-[4-[(5-chloro-3-pyridinyl)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 58327147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).