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

C35H33ClFN5O6 — CID 139550667

IUPAC4-[[5-[1-[(2S)-2-aminopropanoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
SMILESC[C@H](N)C(=O)N1CC=C(c2cccc3c2CCN(C(=O)C2CC(c4cccc(Cl)c4F)=NO2)C3C(=O)Nc2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C35H33ClFN5O6/c1-19(38)33(44)41-15-12-20(13-16-41)23-4-2-5-25-24(23)14-17-42(31(25)32(43)39-22-10-8-21(9-11-22)35(46)47)34(45)29-18-28(40-48-29)26-6-3-7-27(36)30(26)37/h2-12,19,29,31H,13-18,38H2,1H3,(H,39,43)(H,46,47)/t19-,29?,31?/m0/s1
InChIKeyJVMWMCUBBGNIQF-FBGGVCSWSA-N
MW674.13 g/mol
LogP4.40
Rot. Bonds7

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

4-[[5-[1-[(2S)-2-aminopropanoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[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 139550667) has the molecular formula C35H33ClFN5O6 and a molecular weight of 674.13 g/mol. Its IUPAC name is 4-[[5-[1-[(2S)-2-aminopropanoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[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-[[5-[1-[(2S)-2-aminopropanoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
PubChem CID139550667
Molecular FormulaC35H33ClFN5O6
Molecular Weight674.13 g/mol
Exact Mass673.21
IUPAC Name4-[[5-[1-[(2S)-2-aminopropanoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
SMILESC[C@H](N)C(=O)N1CC=C(c2cccc3c2CCN(C(=O)C2CC(c4cccc(Cl)c4F)=NO2)C3C(=O)Nc2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C35H33ClFN5O6/c1-19(38)33(44)41-15-12-20(13-16-41)23-4-2-5-25-24(23)14-17-42(31(25)32(43)39-22-10-8-21(9-11-22)35(46)47)34(45)29-18-28(40-48-29)26-6-3-7-27(36)30(26)37/h2-12,19,29,31H,13-18,38H2,1H3,(H,39,43)(H,46,47)/t19-,29?,31?/m0/s1
InChIKeyJVMWMCUBBGNIQF-FBGGVCSWSA-N
XLogP4.40
TPSA154.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.13
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[[5-[1-[(2S)-2-aminopropanoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[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-[[5-[1-[(2S)-2-aminopropanoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[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-[[5-[1-[(2S)-2-aminopropanoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (CID 139550667) is 4-[[5-[1-[(2S)-2-aminopropanoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[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-[[5-[1-[(2S)-2-aminopropanoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[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-[[5-[1-[(2S)-2-aminopropanoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is C[C@H](N)C(=O)N1CC=C(c2cccc3c2CCN(C(=O)C2CC(c4cccc(Cl)c4F)=NO2)C3C(=O)Nc2ccc(C(=O)O)cc2)CC1.
What is the InChIKey of 4-[[5-[1-[(2S)-2-aminopropanoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[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 JVMWMCUBBGNIQF-FBGGVCSWSA-N. The full InChI is InChI=1S/C35H33ClFN5O6/c1-19(38)33(44)41-15-12-20(13-16-41)23-4-2-5-25-24(23)14-17-42(31(25)32(43)39-22-10-8-21(9-11-22)35(46)47)34(45)29-18-28(40-48-29)26-6-3-7-27(36)30(26)37/h2-12,19,29,31H,13-18,38H2,1H3,(H,39,43)(H,46,47)/t19-,29?,31?/m0/s1.
What are the key properties of 4-[[5-[1-[(2S)-2-aminopropanoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
4-[[5-[1-[(2S)-2-aminopropanoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[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 674.13 g/mol, XLogP of 4.40, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[1-[(2S)-2-aminopropanoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[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 139550667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).