(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(4-methoxy-1-methyl-2-oxoquinolin-3-yl)quinolin-5-yl]propanoic acid

C34H29F5N4O5 — CID 146566947

IUPAC(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(4-methoxy-1-methyl-2-oxoquinolin-3-yl)quinolin-5-yl]propanoic acid
SMILESCC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3c(OC)c4ccccc4n(C)c3=O)c3ncccc23)C(=O)O)c(F)c1)C(F)(F)F
InChIInChI=1S/C34H29F5N4O5/c1-4-26(34(37,38)39)41-18-15-22(35)28(23(36)16-18)31(44)42-24(33(46)47)14-17-11-12-21(29-19(17)9-7-13-40-29)27-30(48-3)20-8-5-6-10-25(20)43(2)32(27)45/h5-13,15-16,24,26,41H,4,14H2,1-3H3,(H,42,44)(H,46,47)/t24-,26+/m0/s1
InChIKeyJUWGRQIOAVKAPY-AZGAKELHSA-N
MW668.62 g/mol
LogP6.22
Rot. Bonds10

About (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(4-methoxy-1-methyl-2-oxoquinolin-3-yl)quinolin-5-yl]propanoic acid

(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(4-methoxy-1-methyl-2-oxoquinolin-3-yl)quinolin-5-yl]propanoic acid (PubChem CID 146566947) has the molecular formula C34H29F5N4O5 and a molecular weight of 668.62 g/mol. Its IUPAC name is (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(4-methoxy-1-methyl-2-oxoquinolin-3-yl)quinolin-5-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(4-methoxy-1-methyl-2-oxoquinolin-3-yl)quinolin-5-yl]propanoic acid
PubChem CID146566947
Molecular FormulaC34H29F5N4O5
Molecular Weight668.62 g/mol
Exact Mass668.21
IUPAC Name(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(4-methoxy-1-methyl-2-oxoquinolin-3-yl)quinolin-5-yl]propanoic acid
SMILESCC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3c(OC)c4ccccc4n(C)c3=O)c3ncccc23)C(=O)O)c(F)c1)C(F)(F)F
InChIInChI=1S/C34H29F5N4O5/c1-4-26(34(37,38)39)41-18-15-22(35)28(23(36)16-18)31(44)42-24(33(46)47)14-17-11-12-21(29-19(17)9-7-13-40-29)27-30(48-3)20-8-5-6-10-25(20)43(2)32(27)45/h5-13,15-16,24,26,41H,4,14H2,1-3H3,(H,42,44)(H,46,47)/t24-,26+/m0/s1
InChIKeyJUWGRQIOAVKAPY-AZGAKELHSA-N
XLogP6.22
TPSA122.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.62
LogP ≤ 56.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(4-methoxy-1-methyl-2-oxoquinolin-3-yl)quinolin-5-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(4-methoxy-1-methyl-2-oxoquinolin-3-yl)quinolin-5-yl]propanoic acid?
The IUPAC name of (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(4-methoxy-1-methyl-2-oxoquinolin-3-yl)quinolin-5-yl]propanoic acid (CID 146566947) is (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(4-methoxy-1-methyl-2-oxoquinolin-3-yl)quinolin-5-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(4-methoxy-1-methyl-2-oxoquinolin-3-yl)quinolin-5-yl]propanoic acid?
The canonical SMILES for (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(4-methoxy-1-methyl-2-oxoquinolin-3-yl)quinolin-5-yl]propanoic acid is CC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3c(OC)c4ccccc4n(C)c3=O)c3ncccc23)C(=O)O)c(F)c1)C(F)(F)F.
What is the InChIKey of (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(4-methoxy-1-methyl-2-oxoquinolin-3-yl)quinolin-5-yl]propanoic acid?
The InChIKey is JUWGRQIOAVKAPY-AZGAKELHSA-N. The full InChI is InChI=1S/C34H29F5N4O5/c1-4-26(34(37,38)39)41-18-15-22(35)28(23(36)16-18)31(44)42-24(33(46)47)14-17-11-12-21(29-19(17)9-7-13-40-29)27-30(48-3)20-8-5-6-10-25(20)43(2)32(27)45/h5-13,15-16,24,26,41H,4,14H2,1-3H3,(H,42,44)(H,46,47)/t24-,26+/m0/s1.
What are the key properties of (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(4-methoxy-1-methyl-2-oxoquinolin-3-yl)quinolin-5-yl]propanoic acid?
(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(4-methoxy-1-methyl-2-oxoquinolin-3-yl)quinolin-5-yl]propanoic acid has a molecular weight of 668.62 g/mol, XLogP of 6.22, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(4-methoxy-1-methyl-2-oxoquinolin-3-yl)quinolin-5-yl]propanoic acid is sourced from PubChem (CID 146566947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).