4-[[(1S)-5-[1-[(2S)-2-amino-4-carboxybutanoyl]-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

C37H35ClFN5O8 — CID 139550661

IUPAC4-[[(1S)-5-[1-[(2S)-2-amino-4-carboxybutanoyl]-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
SMILESN[C@@H](CCC(=O)O)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/C37H35ClFN5O8/c38-27-6-2-5-26(32(27)39)29-19-30(52-42-29)36(49)44-18-15-24-23(20-13-16-43(17-14-20)35(48)28(40)11-12-31(45)46)3-1-4-25(24)33(44)34(47)41-22-9-7-21(8-10-22)37(50)51/h1-10,13,28,30,33H,11-12,14-19,40H2,(H,41,47)(H,45,46)(H,50,51)/t28-,30+,33-/m0/s1
InChIKeyLVDKOKUVMILZHN-HCJVQNJKSA-N
MW732.17 g/mol
LogP4.24
Rot. Bonds10

About 4-[[(1S)-5-[1-[(2S)-2-amino-4-carboxybutanoyl]-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-4-carboxybutanoyl]-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 139550661) has the molecular formula C37H35ClFN5O8 and a molecular weight of 732.17 g/mol. Its IUPAC name is 4-[[(1S)-5-[1-[(2S)-2-amino-4-carboxybutanoyl]-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-4-carboxybutanoyl]-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 CID139550661
Molecular FormulaC37H35ClFN5O8
Molecular Weight732.17 g/mol
Exact Mass731.22
IUPAC Name4-[[(1S)-5-[1-[(2S)-2-amino-4-carboxybutanoyl]-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
SMILESN[C@@H](CCC(=O)O)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/C37H35ClFN5O8/c38-27-6-2-5-26(32(27)39)29-19-30(52-42-29)36(49)44-18-15-24-23(20-13-16-43(17-14-20)35(48)28(40)11-12-31(45)46)3-1-4-25(24)33(44)34(47)41-22-9-7-21(8-10-22)37(50)51/h1-10,13,28,30,33H,11-12,14-19,40H2,(H,41,47)(H,45,46)(H,50,51)/t28-,30+,33-/m0/s1
InChIKeyLVDKOKUVMILZHN-HCJVQNJKSA-N
XLogP4.24
TPSA191.93 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500732.17
LogP ≤ 54.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 4-[[(1S)-5-[1-[(2S)-2-amino-4-carboxybutanoyl]-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-4-carboxybutanoyl]-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-4-carboxybutanoyl]-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 139550661) is 4-[[(1S)-5-[1-[(2S)-2-amino-4-carboxybutanoyl]-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-4-carboxybutanoyl]-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-4-carboxybutanoyl]-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 N[C@@H](CCC(=O)O)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-4-carboxybutanoyl]-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 LVDKOKUVMILZHN-HCJVQNJKSA-N. The full InChI is InChI=1S/C37H35ClFN5O8/c38-27-6-2-5-26(32(27)39)29-19-30(52-42-29)36(49)44-18-15-24-23(20-13-16-43(17-14-20)35(48)28(40)11-12-31(45)46)3-1-4-25(24)33(44)34(47)41-22-9-7-21(8-10-22)37(50)51/h1-10,13,28,30,33H,11-12,14-19,40H2,(H,41,47)(H,45,46)(H,50,51)/t28-,30+,33-/m0/s1.
What are the key properties of 4-[[(1S)-5-[1-[(2S)-2-amino-4-carboxybutanoyl]-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-4-carboxybutanoyl]-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 732.17 g/mol, XLogP of 4.24, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-5-[1-[(2S)-2-amino-4-carboxybutanoyl]-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 139550661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).