2-[[(3S,8S)-7-benzoyl-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]-3-(4-pyridin-4-yloxyphenyl)propanoic acid

C46H36Cl2N4O8 — CID 66922974

IUPAC2-[[(3S,8S)-7-benzoyl-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]-3-(4-pyridin-4-yloxyphenyl)propanoic acid
SMILESO=C(O)C(Cc1ccc(Oc2ccncc2)cc1)NC(=O)[C@@H]1Cc2cc3c(cc2CN1C(=O)c1ccccc1)O[C@@H](c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)C(=O)N3
InChIInChI=1S/C46H36Cl2N4O8/c47-36-15-8-28(20-37(36)48)26-58-33-13-9-29(10-14-33)42-44(54)50-38-22-31-23-40(52(25-32(31)24-41(38)60-42)45(55)30-4-2-1-3-5-30)43(53)51-39(46(56)57)21-27-6-11-34(12-7-27)59-35-16-18-49-19-17-35/h1-20,22,24,39-40,42H,21,23,25-26H2,(H,50,54)(H,51,53)(H,56,57)/t39?,40-,42-/m0/s1
InChIKeyOYDVNBOHYSQJHI-TUFGOMSESA-N
MW843.72 g/mol
LogP8.21
Rot. Bonds12

About 2-[[(3S,8S)-7-benzoyl-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]-3-(4-pyridin-4-yloxyphenyl)propanoic acid

2-[[(3S,8S)-7-benzoyl-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]-3-(4-pyridin-4-yloxyphenyl)propanoic acid (PubChem CID 66922974) has the molecular formula C46H36Cl2N4O8 and a molecular weight of 843.72 g/mol. Its IUPAC name is 2-[[(3S,8S)-7-benzoyl-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]-3-(4-pyridin-4-yloxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-[[(3S,8S)-7-benzoyl-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]-3-(4-pyridin-4-yloxyphenyl)propanoic acid
PubChem CID66922974
Molecular FormulaC46H36Cl2N4O8
Molecular Weight843.72 g/mol
Exact Mass842.19
IUPAC Name2-[[(3S,8S)-7-benzoyl-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]-3-(4-pyridin-4-yloxyphenyl)propanoic acid
SMILESO=C(O)C(Cc1ccc(Oc2ccncc2)cc1)NC(=O)[C@@H]1Cc2cc3c(cc2CN1C(=O)c1ccccc1)O[C@@H](c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)C(=O)N3
InChIInChI=1S/C46H36Cl2N4O8/c47-36-15-8-28(20-37(36)48)26-58-33-13-9-29(10-14-33)42-44(54)50-38-22-31-23-40(52(25-32(31)24-41(38)60-42)45(55)30-4-2-1-3-5-30)43(53)51-39(46(56)57)21-27-6-11-34(12-7-27)59-35-16-18-49-19-17-35/h1-20,22,24,39-40,42H,21,23,25-26H2,(H,50,54)(H,51,53)(H,56,57)/t39?,40-,42-/m0/s1
InChIKeyOYDVNBOHYSQJHI-TUFGOMSESA-N
XLogP8.21
TPSA156.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.72
LogP ≤ 58.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[[(3S,8S)-7-benzoyl-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]-3-(4-pyridin-4-yloxyphenyl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,8S)-7-benzoyl-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]-3-(4-pyridin-4-yloxyphenyl)propanoic acid?
The IUPAC name of 2-[[(3S,8S)-7-benzoyl-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]-3-(4-pyridin-4-yloxyphenyl)propanoic acid (CID 66922974) is 2-[[(3S,8S)-7-benzoyl-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]-3-(4-pyridin-4-yloxyphenyl)propanoic acid.
What is the SMILES notation for 2-[[(3S,8S)-7-benzoyl-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]-3-(4-pyridin-4-yloxyphenyl)propanoic acid?
The canonical SMILES for 2-[[(3S,8S)-7-benzoyl-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]-3-(4-pyridin-4-yloxyphenyl)propanoic acid is O=C(O)C(Cc1ccc(Oc2ccncc2)cc1)NC(=O)[C@@H]1Cc2cc3c(cc2CN1C(=O)c1ccccc1)O[C@@H](c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)C(=O)N3.
What is the InChIKey of 2-[[(3S,8S)-7-benzoyl-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]-3-(4-pyridin-4-yloxyphenyl)propanoic acid?
The InChIKey is OYDVNBOHYSQJHI-TUFGOMSESA-N. The full InChI is InChI=1S/C46H36Cl2N4O8/c47-36-15-8-28(20-37(36)48)26-58-33-13-9-29(10-14-33)42-44(54)50-38-22-31-23-40(52(25-32(31)24-41(38)60-42)45(55)30-4-2-1-3-5-30)43(53)51-39(46(56)57)21-27-6-11-34(12-7-27)59-35-16-18-49-19-17-35/h1-20,22,24,39-40,42H,21,23,25-26H2,(H,50,54)(H,51,53)(H,56,57)/t39?,40-,42-/m0/s1.
What are the key properties of 2-[[(3S,8S)-7-benzoyl-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]-3-(4-pyridin-4-yloxyphenyl)propanoic acid?
2-[[(3S,8S)-7-benzoyl-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]-3-(4-pyridin-4-yloxyphenyl)propanoic acid has a molecular weight of 843.72 g/mol, XLogP of 8.21, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S,8S)-7-benzoyl-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]-3-(4-pyridin-4-yloxyphenyl)propanoic acid is sourced from PubChem (CID 66922974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).