(2S)-2-[[2,6-difluoro-4-[propyl-[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid

C34H32F8N4O4 — CID 146614454

IUPAC(2S)-2-[[2,6-difluoro-4-[propyl-[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid
SMILESCCCN(c1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3c(C(F)(F)F)cc(C)n(C)c3=O)c3ncccc23)C(=O)O)c(F)c1)[C@H](CC)C(F)(F)F
InChIInChI=1S/C34H32F8N4O4/c1-5-12-46(26(6-2)34(40,41)42)19-15-23(35)28(24(36)16-19)30(47)44-25(32(49)50)14-18-9-10-21(29-20(18)8-7-11-43-29)27-22(33(37,38)39)13-17(3)45(4)31(27)48/h7-11,13,15-16,25-26H,5-6,12,14H2,1-4H3,(H,44,47)(H,49,50)/t25-,26+/m0/s1
InChIKeyUSBGYMRTTUJCKX-IZZNHLLZSA-N
MW712.64 g/mol
LogP7.19
Rot. Bonds11

About (2S)-2-[[2,6-difluoro-4-[propyl-[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid

(2S)-2-[[2,6-difluoro-4-[propyl-[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid (PubChem CID 146614454) has the molecular formula C34H32F8N4O4 and a molecular weight of 712.64 g/mol. Its IUPAC name is (2S)-2-[[2,6-difluoro-4-[propyl-[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2,6-difluoro-4-[propyl-[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid
PubChem CID146614454
Molecular FormulaC34H32F8N4O4
Molecular Weight712.64 g/mol
Exact Mass712.23
IUPAC Name(2S)-2-[[2,6-difluoro-4-[propyl-[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid
SMILESCCCN(c1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3c(C(F)(F)F)cc(C)n(C)c3=O)c3ncccc23)C(=O)O)c(F)c1)[C@H](CC)C(F)(F)F
InChIInChI=1S/C34H32F8N4O4/c1-5-12-46(26(6-2)34(40,41)42)19-15-23(35)28(24(36)16-19)30(47)44-25(32(49)50)14-18-9-10-21(29-20(18)8-7-11-43-29)27-22(33(37,38)39)13-17(3)45(4)31(27)48/h7-11,13,15-16,25-26H,5-6,12,14H2,1-4H3,(H,44,47)(H,49,50)/t25-,26+/m0/s1
InChIKeyUSBGYMRTTUJCKX-IZZNHLLZSA-N
XLogP7.19
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.64
LogP ≤ 57.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[2,6-difluoro-4-[propyl-[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]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-[propyl-[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid?
The IUPAC name of (2S)-2-[[2,6-difluoro-4-[propyl-[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid (CID 146614454) is (2S)-2-[[2,6-difluoro-4-[propyl-[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[[2,6-difluoro-4-[propyl-[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid?
The canonical SMILES for (2S)-2-[[2,6-difluoro-4-[propyl-[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid is CCCN(c1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3c(C(F)(F)F)cc(C)n(C)c3=O)c3ncccc23)C(=O)O)c(F)c1)[C@H](CC)C(F)(F)F.
What is the InChIKey of (2S)-2-[[2,6-difluoro-4-[propyl-[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid?
The InChIKey is USBGYMRTTUJCKX-IZZNHLLZSA-N. The full InChI is InChI=1S/C34H32F8N4O4/c1-5-12-46(26(6-2)34(40,41)42)19-15-23(35)28(24(36)16-19)30(47)44-25(32(49)50)14-18-9-10-21(29-20(18)8-7-11-43-29)27-22(33(37,38)39)13-17(3)45(4)31(27)48/h7-11,13,15-16,25-26H,5-6,12,14H2,1-4H3,(H,44,47)(H,49,50)/t25-,26+/m0/s1.
What are the key properties of (2S)-2-[[2,6-difluoro-4-[propyl-[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid?
(2S)-2-[[2,6-difluoro-4-[propyl-[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid has a molecular weight of 712.64 g/mol, XLogP of 7.19, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2,6-difluoro-4-[propyl-[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid is sourced from PubChem (CID 146614454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).