4-[(1S)-1-[carboxymethyl-[[6-[(3,4-difluorophenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]ethyl]-2-methylbenzoic acid;(1S)-1-[carboxymethyl-[[6-[(3,4-difluorophenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid

C51H48F4N8O10 — CID 157235164

IUPAC4-[(1S)-1-[carboxymethyl-[[6-[(3,4-difluorophenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]ethyl]-2-methylbenzoic acid;(1S)-1-[carboxymethyl-[[6-[(3,4-difluorophenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCc1c(C(=O)O)ccc2c1CC[C@@H]2N(CC(=O)O)Cc1cc(C(=O)NCc2ccc(F)c(F)c2)ncn1.Cc1cc([C@H](C)N(CC(=O)O)Cc2cc(C(=O)NCc3ccc(F)c(F)c3)ncn2)ccc1C(=O)O
InChIInChI=1S/C26H24F2N4O5.C25H24F2N4O5/c1-14-17-5-7-23(19(17)4-3-18(14)26(36)37)32(12-24(33)34)11-16-9-22(31-13-30-16)25(35)29-10-15-2-6-20(27)21(28)8-15;1-14-7-17(4-5-19(14)25(35)36)15(2)31(12-23(32)33)11-18-9-22(30-13-29-18)24(34)28-10-16-3-6-20(26)21(27)8-16/h2-4,6,8-9,13,23H,5,7,10-12H2,1H3,(H,29,35)(H,33,34)(H,36,37);3-9,13,15H,10-12H2,1-2H3,(H,28,34)(H,32,33)(H,35,36)/t23-;15-/m00/s1
InChIKeyAUNYMKBYORISSA-XTSYIHLPSA-N
MW1008.98 g/mol
LogP6.60
Rot. Bonds19

About 4-[(1S)-1-[carboxymethyl-[[6-[(3,4-difluorophenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]ethyl]-2-methylbenzoic acid;(1S)-1-[carboxymethyl-[[6-[(3,4-difluorophenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid

4-[(1S)-1-[carboxymethyl-[[6-[(3,4-difluorophenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]ethyl]-2-methylbenzoic acid;(1S)-1-[carboxymethyl-[[6-[(3,4-difluorophenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 157235164) has the molecular formula C51H48F4N8O10 and a molecular weight of 1008.98 g/mol. Its IUPAC name is 4-[(1S)-1-[carboxymethyl-[[6-[(3,4-difluorophenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]ethyl]-2-methylbenzoic acid;(1S)-1-[carboxymethyl-[[6-[(3,4-difluorophenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid.

Molecular Properties

Compound Name4-[(1S)-1-[carboxymethyl-[[6-[(3,4-difluorophenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]ethyl]-2-methylbenzoic acid;(1S)-1-[carboxymethyl-[[6-[(3,4-difluorophenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
PubChem CID157235164
Molecular FormulaC51H48F4N8O10
Molecular Weight1008.98 g/mol
Exact Mass1008.34
IUPAC Name4-[(1S)-1-[carboxymethyl-[[6-[(3,4-difluorophenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]ethyl]-2-methylbenzoic acid;(1S)-1-[carboxymethyl-[[6-[(3,4-difluorophenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCc1c(C(=O)O)ccc2c1CC[C@@H]2N(CC(=O)O)Cc1cc(C(=O)NCc2ccc(F)c(F)c2)ncn1.Cc1cc([C@H](C)N(CC(=O)O)Cc2cc(C(=O)NCc3ccc(F)c(F)c3)ncn2)ccc1C(=O)O
InChIInChI=1S/C26H24F2N4O5.C25H24F2N4O5/c1-14-17-5-7-23(19(17)4-3-18(14)26(36)37)32(12-24(33)34)11-16-9-22(31-13-30-16)25(35)29-10-15-2-6-20(27)21(28)8-15;1-14-7-17(4-5-19(14)25(35)36)15(2)31(12-23(32)33)11-18-9-22(30-13-29-18)24(34)28-10-16-3-6-20(26)21(27)8-16/h2-4,6,8-9,13,23H,5,7,10-12H2,1H3,(H,29,35)(H,33,34)(H,36,37);3-9,13,15H,10-12H2,1-2H3,(H,28,34)(H,32,33)(H,35,36)/t23-;15-/m00/s1
InChIKeyAUNYMKBYORISSA-XTSYIHLPSA-N
XLogP6.60
TPSA265.44 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms73
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001008.98
LogP ≤ 56.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze 4-[(1S)-1-[carboxymethyl-[[6-[(3,4-difluorophenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]ethyl]-2-methylbenzoic acid;(1S)-1-[carboxymethyl-[[6-[(3,4-difluorophenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid with MolForge

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Related Compounds

4-[Dideuterio-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]methyl]benzoic acid
CID 73602839
4-({[6-(4-Fluoro-3-methyl-benzylcarbamoyl)-pyrimidine-4-carbonyl]-amino}-methyl)-benzoic acid
CID 90101286
(1S)-1-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 11510970
(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-methoxypyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 11511291
(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 11532443
(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-methoxypyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 11547715
(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 11583484
(1S)-1-[[6-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 11592134
(1S)-1-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 11698612
(1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 12000984
(1S)-1-[[5-[(3-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 12001337
1-[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 25003925

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[carboxymethyl-[[6-[(3,4-difluorophenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]ethyl]-2-methylbenzoic acid;(1S)-1-[carboxymethyl-[[6-[(3,4-difluorophenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The IUPAC name of 4-[(1S)-1-[carboxymethyl-[[6-[(3,4-difluorophenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]ethyl]-2-methylbenzoic acid;(1S)-1-[carboxymethyl-[[6-[(3,4-difluorophenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (CID 157235164) is 4-[(1S)-1-[carboxymethyl-[[6-[(3,4-difluorophenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]ethyl]-2-methylbenzoic acid;(1S)-1-[carboxymethyl-[[6-[(3,4-difluorophenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid.
What is the SMILES notation for 4-[(1S)-1-[carboxymethyl-[[6-[(3,4-difluorophenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]ethyl]-2-methylbenzoic acid;(1S)-1-[carboxymethyl-[[6-[(3,4-difluorophenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The canonical SMILES for 4-[(1S)-1-[carboxymethyl-[[6-[(3,4-difluorophenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]ethyl]-2-methylbenzoic acid;(1S)-1-[carboxymethyl-[[6-[(3,4-difluorophenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is Cc1c(C(=O)O)ccc2c1CC[C@@H]2N(CC(=O)O)Cc1cc(C(=O)NCc2ccc(F)c(F)c2)ncn1.Cc1cc([C@H](C)N(CC(=O)O)Cc2cc(C(=O)NCc3ccc(F)c(F)c3)ncn2)ccc1C(=O)O.
What is the InChIKey of 4-[(1S)-1-[carboxymethyl-[[6-[(3,4-difluorophenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]ethyl]-2-methylbenzoic acid;(1S)-1-[carboxymethyl-[[6-[(3,4-difluorophenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The InChIKey is AUNYMKBYORISSA-XTSYIHLPSA-N. The full InChI is InChI=1S/C26H24F2N4O5.C25H24F2N4O5/c1-14-17-5-7-23(19(17)4-3-18(14)26(36)37)32(12-24(33)34)11-16-9-22(31-13-30-16)25(35)29-10-15-2-6-20(27)21(28)8-15;1-14-7-17(4-5-19(14)25(35)36)15(2)31(12-23(32)33)11-18-9-22(30-13-29-18)24(34)28-10-16-3-6-20(26)21(27)8-16/h2-4,6,8-9,13,23H,5,7,10-12H2,1H3,(H,29,35)(H,33,34)(H,36,37);3-9,13,15H,10-12H2,1-2H3,(H,28,34)(H,32,33)(H,35,36)/t23-;15-/m00/s1.
What are the key properties of 4-[(1S)-1-[carboxymethyl-[[6-[(3,4-difluorophenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]ethyl]-2-methylbenzoic acid;(1S)-1-[carboxymethyl-[[6-[(3,4-difluorophenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
4-[(1S)-1-[carboxymethyl-[[6-[(3,4-difluorophenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]ethyl]-2-methylbenzoic acid;(1S)-1-[carboxymethyl-[[6-[(3,4-difluorophenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 1008.98 g/mol, XLogP of 6.60, 19 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[carboxymethyl-[[6-[(3,4-difluorophenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]ethyl]-2-methylbenzoic acid;(1S)-1-[carboxymethyl-[[6-[(3,4-difluorophenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 157235164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).