(2S)-2-[[4-[(2S,5S)-2,5-dimethylmorpholin-4-yl]-2,6-difluorobenzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid

C33H31F5N4O5 — CID 146614499

IUPAC(2S)-2-[[4-[(2S,5S)-2,5-dimethylmorpholin-4-yl]-2,6-difluorobenzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid
SMILESCc1cc(C(F)(F)F)c(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N4C[C@H](C)OC[C@@H]4C)cc3F)C(=O)O)c3cccnc23)c(=O)n1C
InChIInChI=1S/C33H31F5N4O5/c1-16-10-23(33(36,37)38)27(31(44)41(16)4)22-8-7-19(21-6-5-9-39-29(21)22)11-26(32(45)46)40-30(43)28-24(34)12-20(13-25(28)35)42-14-18(3)47-15-17(42)2/h5-10,12-13,17-18,26H,11,14-15H2,1-4H3,(H,40,43)(H,45,46)/t17-,18-,26-/m0/s1
InChIKeyDWCKOEARHNIZGM-XWXLMPLOSA-N
MW658.62 g/mol
LogP5.25
Rot. Bonds7

About (2S)-2-[[4-[(2S,5S)-2,5-dimethylmorpholin-4-yl]-2,6-difluorobenzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid

(2S)-2-[[4-[(2S,5S)-2,5-dimethylmorpholin-4-yl]-2,6-difluorobenzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid (PubChem CID 146614499) has the molecular formula C33H31F5N4O5 and a molecular weight of 658.62 g/mol. Its IUPAC name is (2S)-2-[[4-[(2S,5S)-2,5-dimethylmorpholin-4-yl]-2,6-difluorobenzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[(2S,5S)-2,5-dimethylmorpholin-4-yl]-2,6-difluorobenzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid
PubChem CID146614499
Molecular FormulaC33H31F5N4O5
Molecular Weight658.62 g/mol
Exact Mass658.22
IUPAC Name(2S)-2-[[4-[(2S,5S)-2,5-dimethylmorpholin-4-yl]-2,6-difluorobenzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid
SMILESCc1cc(C(F)(F)F)c(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N4C[C@H](C)OC[C@@H]4C)cc3F)C(=O)O)c3cccnc23)c(=O)n1C
InChIInChI=1S/C33H31F5N4O5/c1-16-10-23(33(36,37)38)27(31(44)41(16)4)22-8-7-19(21-6-5-9-39-29(21)22)11-26(32(45)46)40-30(43)28-24(34)12-20(13-25(28)35)42-14-18(3)47-15-17(42)2/h5-10,12-13,17-18,26H,11,14-15H2,1-4H3,(H,40,43)(H,45,46)/t17-,18-,26-/m0/s1
InChIKeyDWCKOEARHNIZGM-XWXLMPLOSA-N
XLogP5.25
TPSA113.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.62
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[4-[(2S,5S)-2,5-dimethylmorpholin-4-yl]-2,6-difluorobenzoyl]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-[[4-[(2S,5S)-2,5-dimethylmorpholin-4-yl]-2,6-difluorobenzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid?
The IUPAC name of (2S)-2-[[4-[(2S,5S)-2,5-dimethylmorpholin-4-yl]-2,6-difluorobenzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid (CID 146614499) is (2S)-2-[[4-[(2S,5S)-2,5-dimethylmorpholin-4-yl]-2,6-difluorobenzoyl]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-[[4-[(2S,5S)-2,5-dimethylmorpholin-4-yl]-2,6-difluorobenzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid?
The canonical SMILES for (2S)-2-[[4-[(2S,5S)-2,5-dimethylmorpholin-4-yl]-2,6-difluorobenzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid is Cc1cc(C(F)(F)F)c(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N4C[C@H](C)OC[C@@H]4C)cc3F)C(=O)O)c3cccnc23)c(=O)n1C.
What is the InChIKey of (2S)-2-[[4-[(2S,5S)-2,5-dimethylmorpholin-4-yl]-2,6-difluorobenzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid?
The InChIKey is DWCKOEARHNIZGM-XWXLMPLOSA-N. The full InChI is InChI=1S/C33H31F5N4O5/c1-16-10-23(33(36,37)38)27(31(44)41(16)4)22-8-7-19(21-6-5-9-39-29(21)22)11-26(32(45)46)40-30(43)28-24(34)12-20(13-25(28)35)42-14-18(3)47-15-17(42)2/h5-10,12-13,17-18,26H,11,14-15H2,1-4H3,(H,40,43)(H,45,46)/t17-,18-,26-/m0/s1.
What are the key properties of (2S)-2-[[4-[(2S,5S)-2,5-dimethylmorpholin-4-yl]-2,6-difluorobenzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid?
(2S)-2-[[4-[(2S,5S)-2,5-dimethylmorpholin-4-yl]-2,6-difluorobenzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid has a molecular weight of 658.62 g/mol, XLogP of 5.25, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[(2S,5S)-2,5-dimethylmorpholin-4-yl]-2,6-difluorobenzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid is sourced from PubChem (CID 146614499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).