(2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(6-methoxy-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoic acid

C34H30F4N6O7 — CID 146614737

IUPAC(2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(6-methoxy-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoic acid
SMILESCOc1cc2c(=O)n(-c3ccc(C[C@H](NC(=O)c4c(C)cc(N5CCOC[C@@H]5C(F)(F)F)cc4F)C(=O)O)c4cccnc34)c(=O)n(C)c2cn1
InChIInChI=1S/C34H30F4N6O7/c1-17-11-19(43-9-10-51-16-26(43)34(36,37)38)13-22(35)28(17)30(45)41-23(32(47)48)12-18-6-7-24(29-20(18)5-4-8-39-29)44-31(46)21-14-27(50-3)40-15-25(21)42(2)33(44)49/h4-8,11,13-15,23,26H,9-10,12,16H2,1-3H3,(H,41,45)(H,47,48)/t23-,26+/m0/s1
InChIKeyJMTBJPYYZCVRCB-JYFHCDHNSA-N
MW710.64 g/mol
LogP3.28
Rot. Bonds8

About (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(6-methoxy-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoic acid

(2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(6-methoxy-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoic acid (PubChem CID 146614737) has the molecular formula C34H30F4N6O7 and a molecular weight of 710.64 g/mol. Its IUPAC name is (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(6-methoxy-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(6-methoxy-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoic acid
PubChem CID146614737
Molecular FormulaC34H30F4N6O7
Molecular Weight710.64 g/mol
Exact Mass710.21
IUPAC Name(2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(6-methoxy-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoic acid
SMILESCOc1cc2c(=O)n(-c3ccc(C[C@H](NC(=O)c4c(C)cc(N5CCOC[C@@H]5C(F)(F)F)cc4F)C(=O)O)c4cccnc34)c(=O)n(C)c2cn1
InChIInChI=1S/C34H30F4N6O7/c1-17-11-19(43-9-10-51-16-26(43)34(36,37)38)13-22(35)28(17)30(45)41-23(32(47)48)12-18-6-7-24(29-20(18)5-4-8-39-29)44-31(46)21-14-27(50-3)40-15-25(21)42(2)33(44)49/h4-8,11,13-15,23,26H,9-10,12,16H2,1-3H3,(H,41,45)(H,47,48)/t23-,26+/m0/s1
InChIKeyJMTBJPYYZCVRCB-JYFHCDHNSA-N
XLogP3.28
TPSA157.88 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.64
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(6-methoxy-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-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-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(6-methoxy-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoic acid?
The IUPAC name of (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(6-methoxy-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoic acid (CID 146614737) is (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(6-methoxy-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(6-methoxy-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoic acid?
The canonical SMILES for (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(6-methoxy-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoic acid is COc1cc2c(=O)n(-c3ccc(C[C@H](NC(=O)c4c(C)cc(N5CCOC[C@@H]5C(F)(F)F)cc4F)C(=O)O)c4cccnc34)c(=O)n(C)c2cn1.
What is the InChIKey of (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(6-methoxy-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoic acid?
The InChIKey is JMTBJPYYZCVRCB-JYFHCDHNSA-N. The full InChI is InChI=1S/C34H30F4N6O7/c1-17-11-19(43-9-10-51-16-26(43)34(36,37)38)13-22(35)28(17)30(45)41-23(32(47)48)12-18-6-7-24(29-20(18)5-4-8-39-29)44-31(46)21-14-27(50-3)40-15-25(21)42(2)33(44)49/h4-8,11,13-15,23,26H,9-10,12,16H2,1-3H3,(H,41,45)(H,47,48)/t23-,26+/m0/s1.
What are the key properties of (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(6-methoxy-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoic acid?
(2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(6-methoxy-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoic acid has a molecular weight of 710.64 g/mol, XLogP of 3.28, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(6-methoxy-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoic acid is sourced from PubChem (CID 146614737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).