(2S)-2-[[(7S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-oxo-8-propan-2-yloxycarbonyl-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid

C45H40Cl2N2O8 — CID 58147821

IUPAC(2S)-2-[[(7S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-oxo-8-propan-2-yloxycarbonyl-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid
SMILESCC(C)OC(=O)N1Cc2cc3c(cc2C[C@H]1C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)CC(=O)C(c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)O3
InChIInChI=1S/C45H40Cl2N2O8/c1-26(2)56-45(54)49-24-34-23-41-33(22-40(50)42(57-41)31-13-15-35(16-14-31)55-25-28-10-17-36(46)37(47)18-28)20-32(34)21-39(49)43(51)48-38(44(52)53)19-27-8-11-30(12-9-27)29-6-4-3-5-7-29/h3-18,20,23,26,38-39,42H,19,21-22,24-25H2,1-2H3,(H,48,51)(H,52,53)/t38-,39-,42?/m0/s1
InChIKeyBBVXTBXMQXEJJP-JRWPSCSFSA-N
MW807.73 g/mol
LogP8.57
Rot. Bonds11

About (2S)-2-[[(7S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-oxo-8-propan-2-yloxycarbonyl-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid

(2S)-2-[[(7S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-oxo-8-propan-2-yloxycarbonyl-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid (PubChem CID 58147821) has the molecular formula C45H40Cl2N2O8 and a molecular weight of 807.73 g/mol. Its IUPAC name is (2S)-2-[[(7S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-oxo-8-propan-2-yloxycarbonyl-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(7S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-oxo-8-propan-2-yloxycarbonyl-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid
PubChem CID58147821
Molecular FormulaC45H40Cl2N2O8
Molecular Weight807.73 g/mol
Exact Mass806.22
IUPAC Name(2S)-2-[[(7S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-oxo-8-propan-2-yloxycarbonyl-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid
SMILESCC(C)OC(=O)N1Cc2cc3c(cc2C[C@H]1C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)CC(=O)C(c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)O3
InChIInChI=1S/C45H40Cl2N2O8/c1-26(2)56-45(54)49-24-34-23-41-33(22-40(50)42(57-41)31-13-15-35(16-14-31)55-25-28-10-17-36(46)37(47)18-28)20-32(34)21-39(49)43(51)48-38(44(52)53)19-27-8-11-30(12-9-27)29-6-4-3-5-7-29/h3-18,20,23,26,38-39,42H,19,21-22,24-25H2,1-2H3,(H,48,51)(H,52,53)/t38-,39-,42?/m0/s1
InChIKeyBBVXTBXMQXEJJP-JRWPSCSFSA-N
XLogP8.57
TPSA131.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.73
LogP ≤ 58.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[(7S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-oxo-8-propan-2-yloxycarbonyl-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7-carbonyl]amino]-3-(4-phenylphenyl)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

Related Compounds

(2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(7S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-oxo-8-(pyridine-3-carbonyl)-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7-carbonyl]amino]propanoic acid
CID 58147813
(2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(7S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-oxo-8-(2,4,6-trifluorobenzoyl)-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7-carbonyl]amino]propanoic acid
CID 58147837
(2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(7S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8-(2-methylphenyl)sulfonyl-3-oxo-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7-carbonyl]amino]propanoic acid
CID 58147760
(2S)-2-[[(3S)-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-(4-cyanophenyl)phenyl]propanoic acid
CID 66923198
(2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(naphthalene-2-carbonyl)-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid
CID 87206215
(2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(propan-2-ylcarbamoyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoic acid
CID 163502773
(2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(3-hydroxycyclopentyl)oxycarbonyl-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid
CID 66923141
3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-7-(1-phenylethyl)-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid
CID 66923108
(2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(naphthalene-1-carbonyl)-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid
CID 87206310
(2S)-2-[[7-benzoyl-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-3,6,8,9-tetrahydro-2H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid
CID 66719696
3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(3-phenylprop-2-ynoyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoic acid
CID 76761877
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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(7S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-oxo-8-propan-2-yloxycarbonyl-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid?
The IUPAC name of (2S)-2-[[(7S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-oxo-8-propan-2-yloxycarbonyl-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid (CID 58147821) is (2S)-2-[[(7S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-oxo-8-propan-2-yloxycarbonyl-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[[(7S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-oxo-8-propan-2-yloxycarbonyl-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[[(7S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-oxo-8-propan-2-yloxycarbonyl-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid is CC(C)OC(=O)N1Cc2cc3c(cc2C[C@H]1C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)CC(=O)C(c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)O3.
What is the InChIKey of (2S)-2-[[(7S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-oxo-8-propan-2-yloxycarbonyl-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid?
The InChIKey is BBVXTBXMQXEJJP-JRWPSCSFSA-N. The full InChI is InChI=1S/C45H40Cl2N2O8/c1-26(2)56-45(54)49-24-34-23-41-33(22-40(50)42(57-41)31-13-15-35(16-14-31)55-25-28-10-17-36(46)37(47)18-28)20-32(34)21-39(49)43(51)48-38(44(52)53)19-27-8-11-30(12-9-27)29-6-4-3-5-7-29/h3-18,20,23,26,38-39,42H,19,21-22,24-25H2,1-2H3,(H,48,51)(H,52,53)/t38-,39-,42?/m0/s1.
What are the key properties of (2S)-2-[[(7S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-oxo-8-propan-2-yloxycarbonyl-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid?
(2S)-2-[[(7S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-oxo-8-propan-2-yloxycarbonyl-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid has a molecular weight of 807.73 g/mol, XLogP of 8.57, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(7S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-oxo-8-propan-2-yloxycarbonyl-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid is sourced from PubChem (CID 58147821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).