4-[[(1S)-5-[1-[(2S)-2-amino-3-methylbutanoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid

C37H37ClFN5O6 — CID 139533592

IUPAC4-[[(1S)-5-[1-[(2S)-2-amino-3-methylbutanoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
SMILESCC(C)[C@H](N)C(=O)N1CC=C(c2cccc3c2CCN(C(=O)[C@H]2CC(c4cccc(Cl)c4F)=NO2)[C@@H]3C(=O)Nc2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C37H37ClFN5O6/c1-20(2)32(40)36(47)43-16-13-21(14-17-43)24-5-3-6-26-25(24)15-18-44(33(26)34(45)41-23-11-9-22(10-12-23)37(48)49)35(46)30-19-29(42-50-30)27-7-4-8-28(38)31(27)39/h3-13,20,30,32-33H,14-19,40H2,1-2H3,(H,41,45)(H,48,49)/t30-,32+,33+/m1/s1
InChIKeyNGCZGCRGOFKPJS-JXFVGPSASA-N
MW702.18 g/mol
LogP5.03
Rot. Bonds8

About 4-[[(1S)-5-[1-[(2S)-2-amino-3-methylbutanoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid

4-[[(1S)-5-[1-[(2S)-2-amino-3-methylbutanoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (PubChem CID 139533592) has the molecular formula C37H37ClFN5O6 and a molecular weight of 702.18 g/mol. Its IUPAC name is 4-[[(1S)-5-[1-[(2S)-2-amino-3-methylbutanoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(1S)-5-[1-[(2S)-2-amino-3-methylbutanoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
PubChem CID139533592
Molecular FormulaC37H37ClFN5O6
Molecular Weight702.18 g/mol
Exact Mass701.24
IUPAC Name4-[[(1S)-5-[1-[(2S)-2-amino-3-methylbutanoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
SMILESCC(C)[C@H](N)C(=O)N1CC=C(c2cccc3c2CCN(C(=O)[C@H]2CC(c4cccc(Cl)c4F)=NO2)[C@@H]3C(=O)Nc2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C37H37ClFN5O6/c1-20(2)32(40)36(47)43-16-13-21(14-17-43)24-5-3-6-26-25(24)15-18-44(33(26)34(45)41-23-11-9-22(10-12-23)37(48)49)35(46)30-19-29(42-50-30)27-7-4-8-28(38)31(27)39/h3-13,20,30,32-33H,14-19,40H2,1-2H3,(H,41,45)(H,48,49)/t30-,32+,33+/m1/s1
InChIKeyNGCZGCRGOFKPJS-JXFVGPSASA-N
XLogP5.03
TPSA154.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.18
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[[(1S)-5-[1-[(2S)-2-amino-3-methylbutanoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-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)-5-[1-[(2S)-2-amino-3-methylbutanoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[(1S)-5-[1-[(2S)-2-amino-3-methylbutanoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (CID 139533592) is 4-[[(1S)-5-[1-[(2S)-2-amino-3-methylbutanoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(1S)-5-[1-[(2S)-2-amino-3-methylbutanoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[(1S)-5-[1-[(2S)-2-amino-3-methylbutanoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is CC(C)[C@H](N)C(=O)N1CC=C(c2cccc3c2CCN(C(=O)[C@H]2CC(c4cccc(Cl)c4F)=NO2)[C@@H]3C(=O)Nc2ccc(C(=O)O)cc2)CC1.
What is the InChIKey of 4-[[(1S)-5-[1-[(2S)-2-amino-3-methylbutanoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
The InChIKey is NGCZGCRGOFKPJS-JXFVGPSASA-N. The full InChI is InChI=1S/C37H37ClFN5O6/c1-20(2)32(40)36(47)43-16-13-21(14-17-43)24-5-3-6-26-25(24)15-18-44(33(26)34(45)41-23-11-9-22(10-12-23)37(48)49)35(46)30-19-29(42-50-30)27-7-4-8-28(38)31(27)39/h3-13,20,30,32-33H,14-19,40H2,1-2H3,(H,41,45)(H,48,49)/t30-,32+,33+/m1/s1.
What are the key properties of 4-[[(1S)-5-[1-[(2S)-2-amino-3-methylbutanoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
4-[[(1S)-5-[1-[(2S)-2-amino-3-methylbutanoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid has a molecular weight of 702.18 g/mol, XLogP of 5.03, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-5-[1-[(2S)-2-amino-3-methylbutanoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is sourced from PubChem (CID 139533592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).