1-[carboxymethyl-[[4-[(3,4-dimethylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;bis(4-[(1S)-1-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl-(2-oxopropyl)amino]ethyl]-2-methylbenzoic acid);4-[[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl-(2-oxopropyl)amino]methyl]-2-methylbenzoic acid

C108H115F3N16O17 — CID 159106703

IUPAC1-[carboxymethyl-[[4-[(3,4-dimethylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;bis(4-[(1S)-1-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl-(2-oxopropyl)amino]ethyl]-2-methylbenzoic acid);4-[[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl-(2-oxopropyl)amino]methyl]-2-methylbenzoic acid
SMILESCC(=O)CN(Cc1ccc(C(=O)O)c(C)c1)Cc1cncnc1C(=O)NCc1ccc(F)c(C)c1.CC(=O)CN(Cc1cncnc1C(=O)NCc1ccc(F)c(C)c1)[C@@H](C)c1ccc(C(=O)O)c(C)c1.CC(=O)CN(Cc1cncnc1C(=O)NCc1ccc(F)c(C)c1)[C@@H](C)c1ccc(C(=O)O)c(C)c1.Cc1ccc(CNC(=O)c2ncncc2CN(CC(=O)O)C2CCc3c2ccc(C(=O)O)c3C)cc1C
InChIInChI=1S/C28H30N4O5.2C27H29FN4O4.C26H27FN4O4/c1-16-4-5-19(10-17(16)2)11-30-27(35)26-20(12-29-15-31-26)13-32(14-25(33)34)24-9-8-21-18(3)22(28(36)37)6-7-23(21)24;2*1-16-10-21(6-7-23(16)27(35)36)19(4)32(13-18(3)33)14-22-12-29-15-31-25(22)26(34)30-11-20-5-8-24(28)17(2)9-20;1-16-8-20(4-6-22(16)26(34)35)13-31(12-18(3)32)14-21-11-28-15-30-24(21)25(33)29-10-19-5-7-23(27)17(2)9-19/h4-7,10,12,15,24H,8-9,11,13-14H2,1-3H3,(H,30,35)(H,33,34)(H,36,37);2*5-10,12,15,19H,11,13-14H2,1-4H3,(H,30,34)(H,35,36);4-9,11,15H,10,12-14H2,1-3H3,(H,29,33)(H,34,35)/t;2*19-;/m.00./s1
InChIKeyKDZACUIKSLQPNY-IACRTCJVSA-N
MW1966.20 g/mol
LogP15.08
Rot. Bonds39

About 1-[carboxymethyl-[[4-[(3,4-dimethylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;bis(4-[(1S)-1-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl-(2-oxopropyl)amino]ethyl]-2-methylbenzoic acid);4-[[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl-(2-oxopropyl)amino]methyl]-2-methylbenzoic acid

1-[carboxymethyl-[[4-[(3,4-dimethylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;bis(4-[(1S)-1-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl-(2-oxopropyl)amino]ethyl]-2-methylbenzoic acid);4-[[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl-(2-oxopropyl)amino]methyl]-2-methylbenzoic acid (PubChem CID 159106703) has the molecular formula C108H115F3N16O17 and a molecular weight of 1966.20 g/mol. Its IUPAC name is 1-[carboxymethyl-[[4-[(3,4-dimethylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;bis(4-[(1S)-1-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl-(2-oxopropyl)amino]ethyl]-2-methylbenzoic acid);4-[[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl-(2-oxopropyl)amino]methyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name1-[carboxymethyl-[[4-[(3,4-dimethylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;bis(4-[(1S)-1-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl-(2-oxopropyl)amino]ethyl]-2-methylbenzoic acid);4-[[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl-(2-oxopropyl)amino]methyl]-2-methylbenzoic acid
PubChem CID159106703
Molecular FormulaC108H115F3N16O17
Molecular Weight1966.20 g/mol
Exact Mass1964.86
IUPAC Name1-[carboxymethyl-[[4-[(3,4-dimethylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;bis(4-[(1S)-1-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl-(2-oxopropyl)amino]ethyl]-2-methylbenzoic acid);4-[[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl-(2-oxopropyl)amino]methyl]-2-methylbenzoic acid
SMILESCC(=O)CN(Cc1ccc(C(=O)O)c(C)c1)Cc1cncnc1C(=O)NCc1ccc(F)c(C)c1.CC(=O)CN(Cc1cncnc1C(=O)NCc1ccc(F)c(C)c1)[C@@H](C)c1ccc(C(=O)O)c(C)c1.CC(=O)CN(Cc1cncnc1C(=O)NCc1ccc(F)c(C)c1)[C@@H](C)c1ccc(C(=O)O)c(C)c1.Cc1ccc(CNC(=O)c2ncncc2CN(CC(=O)O)C2CCc3c2ccc(C(=O)O)c3C)cc1C
InChIInChI=1S/C28H30N4O5.2C27H29FN4O4.C26H27FN4O4/c1-16-4-5-19(10-17(16)2)11-30-27(35)26-20(12-29-15-31-26)13-32(14-25(33)34)24-9-8-21-18(3)22(28(36)37)6-7-23(21)24;2*1-16-10-21(6-7-23(16)27(35)36)19(4)32(13-18(3)33)14-22-12-29-15-31-25(22)26(34)30-11-20-5-8-24(28)17(2)9-20;1-16-8-20(4-6-22(16)26(34)35)13-31(12-18(3)32)14-21-11-28-15-30-24(21)25(33)29-10-19-5-7-23(27)17(2)9-19/h4-7,10,12,15,24H,8-9,11,13-14H2,1-3H3,(H,30,35)(H,33,34)(H,36,37);2*5-10,12,15,19H,11,13-14H2,1-4H3,(H,30,34)(H,35,36);4-9,11,15H,10,12-14H2,1-3H3,(H,29,33)(H,34,35)/t;2*19-;/m.00./s1
InChIKeyKDZACUIKSLQPNY-IACRTCJVSA-N
XLogP15.08
TPSA470.19 Ų
H-Bond Donors9
H-Bond Acceptors24
Rotatable Bonds39
Heavy Atoms144
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001966.20
LogP ≤ 515.08
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1024

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

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Related Compounds

1-[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 25003925
1-[(2-amino-2-oxoethyl)-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 25003926
1-[(2-amino-2-oxoethyl)-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 25004604
1-{Carboxymethyl-[6-(4-fluoro-3-methyl-benzylcarbamoyl)-pyrimidin-4-ylmethyl]-amino}-4-methyl-indan-5-carboxylic acid
CID 25004605
1-[carboxymethyl-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 25007504
4-[[(2-Amino-2-oxoethyl)-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]methyl]-2-methylbenzoic acid
CID 25007505
2-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl-[(1S)-5-(1-hydroxyethenyl)-4-methyl-2,3-dihydro-1H-inden-1-yl]amino]acetic acid
CID 70306994
4-[(1S)-1-[carboxymethyl-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]ethyl]-2-methylbenzoic acid
CID 70308730
(1R)-1-[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 70309633
4-[(1S)-1-[(2-amino-2-oxoethyl)-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]ethyl]-2-methylbenzoic acid
CID 70309827
4-[(1S)-1-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl-(2-oxopropyl)amino]ethyl]benzoic acid
CID 71123259
4-[(1S)-1-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl-(2-oxopropyl)amino]ethyl]-2-methylbenzoic acid
CID 71123261

Frequently Asked Questions

What is the IUPAC name of 1-[carboxymethyl-[[4-[(3,4-dimethylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;bis(4-[(1S)-1-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl-(2-oxopropyl)amino]ethyl]-2-methylbenzoic acid);4-[[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl-(2-oxopropyl)amino]methyl]-2-methylbenzoic acid?
The IUPAC name of 1-[carboxymethyl-[[4-[(3,4-dimethylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;bis(4-[(1S)-1-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl-(2-oxopropyl)amino]ethyl]-2-methylbenzoic acid);4-[[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl-(2-oxopropyl)amino]methyl]-2-methylbenzoic acid (CID 159106703) is 1-[carboxymethyl-[[4-[(3,4-dimethylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;bis(4-[(1S)-1-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl-(2-oxopropyl)amino]ethyl]-2-methylbenzoic acid);4-[[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl-(2-oxopropyl)amino]methyl]-2-methylbenzoic acid.
What is the SMILES notation for 1-[carboxymethyl-[[4-[(3,4-dimethylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;bis(4-[(1S)-1-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl-(2-oxopropyl)amino]ethyl]-2-methylbenzoic acid);4-[[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl-(2-oxopropyl)amino]methyl]-2-methylbenzoic acid?
The canonical SMILES for 1-[carboxymethyl-[[4-[(3,4-dimethylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;bis(4-[(1S)-1-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl-(2-oxopropyl)amino]ethyl]-2-methylbenzoic acid);4-[[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl-(2-oxopropyl)amino]methyl]-2-methylbenzoic acid is CC(=O)CN(Cc1ccc(C(=O)O)c(C)c1)Cc1cncnc1C(=O)NCc1ccc(F)c(C)c1.CC(=O)CN(Cc1cncnc1C(=O)NCc1ccc(F)c(C)c1)[C@@H](C)c1ccc(C(=O)O)c(C)c1.CC(=O)CN(Cc1cncnc1C(=O)NCc1ccc(F)c(C)c1)[C@@H](C)c1ccc(C(=O)O)c(C)c1.Cc1ccc(CNC(=O)c2ncncc2CN(CC(=O)O)C2CCc3c2ccc(C(=O)O)c3C)cc1C.
What is the InChIKey of 1-[carboxymethyl-[[4-[(3,4-dimethylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;bis(4-[(1S)-1-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl-(2-oxopropyl)amino]ethyl]-2-methylbenzoic acid);4-[[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl-(2-oxopropyl)amino]methyl]-2-methylbenzoic acid?
The InChIKey is KDZACUIKSLQPNY-IACRTCJVSA-N. The full InChI is InChI=1S/C28H30N4O5.2C27H29FN4O4.C26H27FN4O4/c1-16-4-5-19(10-17(16)2)11-30-27(35)26-20(12-29-15-31-26)13-32(14-25(33)34)24-9-8-21-18(3)22(28(36)37)6-7-23(21)24;2*1-16-10-21(6-7-23(16)27(35)36)19(4)32(13-18(3)33)14-22-12-29-15-31-25(22)26(34)30-11-20-5-8-24(28)17(2)9-20;1-16-8-20(4-6-22(16)26(34)35)13-31(12-18(3)32)14-21-11-28-15-30-24(21)25(33)29-10-19-5-7-23(27)17(2)9-19/h4-7,10,12,15,24H,8-9,11,13-14H2,1-3H3,(H,30,35)(H,33,34)(H,36,37);2*5-10,12,15,19H,11,13-14H2,1-4H3,(H,30,34)(H,35,36);4-9,11,15H,10,12-14H2,1-3H3,(H,29,33)(H,34,35)/t;2*19-;/m.00./s1.
What are the key properties of 1-[carboxymethyl-[[4-[(3,4-dimethylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;bis(4-[(1S)-1-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl-(2-oxopropyl)amino]ethyl]-2-methylbenzoic acid);4-[[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl-(2-oxopropyl)amino]methyl]-2-methylbenzoic acid?
1-[carboxymethyl-[[4-[(3,4-dimethylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;bis(4-[(1S)-1-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl-(2-oxopropyl)amino]ethyl]-2-methylbenzoic acid);4-[[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl-(2-oxopropyl)amino]methyl]-2-methylbenzoic acid has a molecular weight of 1966.20 g/mol, XLogP of 15.08, 39 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[carboxymethyl-[[4-[(3,4-dimethylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;bis(4-[(1S)-1-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl-(2-oxopropyl)amino]ethyl]-2-methylbenzoic acid);4-[[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl-(2-oxopropyl)amino]methyl]-2-methylbenzoic acid is sourced from PubChem (CID 159106703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).