4-[[3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-chlorophenyl]-5-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridine-7-carbonyl]amino]benzoic acid

C32H34ClN3O8 — CID 122424176

IUPAC4-[[3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-chlorophenyl]-5-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridine-7-carbonyl]amino]benzoic acid
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ccc(Cl)cc1-c1cnc2c(c1)C(O)CC2C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C32H34ClN3O8/c1-31(2,3)43-29(41)36(30(42)44-32(4,5)6)24-12-9-19(33)14-21(24)18-13-22-25(37)15-23(26(22)34-16-18)27(38)35-20-10-7-17(8-11-20)28(39)40/h7-14,16,23,25,37H,15H2,1-6H3,(H,35,38)(H,39,40)
InChIKeyRMEYUJKVTYRCJI-UHFFFAOYSA-N
MW624.09 g/mol
LogP6.94
Rot. Bonds5

About 4-[[3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-chlorophenyl]-5-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridine-7-carbonyl]amino]benzoic acid

4-[[3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-chlorophenyl]-5-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridine-7-carbonyl]amino]benzoic acid (PubChem CID 122424176) has the molecular formula C32H34ClN3O8 and a molecular weight of 624.09 g/mol. Its IUPAC name is 4-[[3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-chlorophenyl]-5-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridine-7-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-chlorophenyl]-5-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridine-7-carbonyl]amino]benzoic acid
PubChem CID122424176
Molecular FormulaC32H34ClN3O8
Molecular Weight624.09 g/mol
Exact Mass623.20
IUPAC Name4-[[3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-chlorophenyl]-5-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridine-7-carbonyl]amino]benzoic acid
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ccc(Cl)cc1-c1cnc2c(c1)C(O)CC2C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C32H34ClN3O8/c1-31(2,3)43-29(41)36(30(42)44-32(4,5)6)24-12-9-19(33)14-21(24)18-13-22-25(37)15-23(26(22)34-16-18)27(38)35-20-10-7-17(8-11-20)28(39)40/h7-14,16,23,25,37H,15H2,1-6H3,(H,35,38)(H,39,40)
InChIKeyRMEYUJKVTYRCJI-UHFFFAOYSA-N
XLogP6.94
TPSA155.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.09
LogP ≤ 56.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[[3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-chlorophenyl]-5-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridine-7-carbonyl]amino]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-chlorophenyl]-5-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridine-7-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-chlorophenyl]-5-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridine-7-carbonyl]amino]benzoic acid (CID 122424176) is 4-[[3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-chlorophenyl]-5-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridine-7-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-chlorophenyl]-5-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridine-7-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-chlorophenyl]-5-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridine-7-carbonyl]amino]benzoic acid is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ccc(Cl)cc1-c1cnc2c(c1)C(O)CC2C(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-chlorophenyl]-5-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridine-7-carbonyl]amino]benzoic acid?
The InChIKey is RMEYUJKVTYRCJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClN3O8/c1-31(2,3)43-29(41)36(30(42)44-32(4,5)6)24-12-9-19(33)14-21(24)18-13-22-25(37)15-23(26(22)34-16-18)27(38)35-20-10-7-17(8-11-20)28(39)40/h7-14,16,23,25,37H,15H2,1-6H3,(H,35,38)(H,39,40).
What are the key properties of 4-[[3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-chlorophenyl]-5-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridine-7-carbonyl]amino]benzoic acid?
4-[[3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-chlorophenyl]-5-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridine-7-carbonyl]amino]benzoic acid has a molecular weight of 624.09 g/mol, XLogP of 6.94, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-chlorophenyl]-5-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridine-7-carbonyl]amino]benzoic acid is sourced from PubChem (CID 122424176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).