4-[[(1S)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid

C36H35ClFN5O6 — CID 121348770

IUPAC4-[[(1S)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)[C@@H]2c3cccc(N4CCC(N5CCCC5=O)CC4)c3CCN2C(=O)[C@H]2CC(c3cccc(Cl)c3F)=NO2)cc1
InChIInChI=1S/C36H35ClFN5O6/c37-27-6-1-5-26(32(27)38)28-20-30(49-40-28)35(46)43-19-15-24-25(33(43)34(45)39-22-11-9-21(10-12-22)36(47)48)4-2-7-29(24)41-17-13-23(14-18-41)42-16-3-8-31(42)44/h1-2,4-7,9-12,23,30,33H,3,8,13-20H2,(H,39,45)(H,47,48)/t30-,33+/m1/s1
InChIKeyBYIDDONUXSZNHZ-NDKRRWIDSA-N
MW688.16 g/mol
LogP5.03
Rot. Bonds7

About 4-[[(1S)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid

4-[[(1S)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (PubChem CID 121348770) has the molecular formula C36H35ClFN5O6 and a molecular weight of 688.16 g/mol. Its IUPAC name is 4-[[(1S)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(1S)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
PubChem CID121348770
Molecular FormulaC36H35ClFN5O6
Molecular Weight688.16 g/mol
Exact Mass687.23
IUPAC Name4-[[(1S)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)[C@@H]2c3cccc(N4CCC(N5CCCC5=O)CC4)c3CCN2C(=O)[C@H]2CC(c3cccc(Cl)c3F)=NO2)cc1
InChIInChI=1S/C36H35ClFN5O6/c37-27-6-1-5-26(32(27)38)28-20-30(49-40-28)35(46)43-19-15-24-25(33(43)34(45)39-22-11-9-21(10-12-22)36(47)48)4-2-7-29(24)41-17-13-23(14-18-41)42-16-3-8-31(42)44/h1-2,4-7,9-12,23,30,33H,3,8,13-20H2,(H,39,45)(H,47,48)/t30-,33+/m1/s1
InChIKeyBYIDDONUXSZNHZ-NDKRRWIDSA-N
XLogP5.03
TPSA131.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.16
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[(1S)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[(1S)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (CID 121348770) is 4-[[(1S)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(1S)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[(1S)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is O=C(O)c1ccc(NC(=O)[C@@H]2c3cccc(N4CCC(N5CCCC5=O)CC4)c3CCN2C(=O)[C@H]2CC(c3cccc(Cl)c3F)=NO2)cc1.
What is the InChIKey of 4-[[(1S)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
The InChIKey is BYIDDONUXSZNHZ-NDKRRWIDSA-N. The full InChI is InChI=1S/C36H35ClFN5O6/c37-27-6-1-5-26(32(27)38)28-20-30(49-40-28)35(46)43-19-15-24-25(33(43)34(45)39-22-11-9-21(10-12-22)36(47)48)4-2-7-29(24)41-17-13-23(14-18-41)42-16-3-8-31(42)44/h1-2,4-7,9-12,23,30,33H,3,8,13-20H2,(H,39,45)(H,47,48)/t30-,33+/m1/s1.
What are the key properties of 4-[[(1S)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
4-[[(1S)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid has a molecular weight of 688.16 g/mol, XLogP of 5.03, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is sourced from PubChem (CID 121348770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).