4-amino-6-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]pyrimidine-2-carboxylic acid;6-amino-2-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid;ethyl (2R,4S)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoate;methane

C69H77N9O12 — CID 157208892

IUPAC4-amino-6-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]pyrimidine-2-carboxylic acid;6-amino-2-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid;ethyl (2R,4S)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoate;methane
SMILESC.CCOC(=O)[C@H](C)C[C@H](N)Cc1ccc(-c2ccccc2)cc1.C[C@H](C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)c1cc(N)nc(C(=O)O)n1)C(=O)O.C[C@H](C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)c1nc(N)cc(C(=O)O)n1)C(=O)O
InChIInChI=1S/2C24H24N4O5.C20H25NO2.CH4/c1-14(23(30)31)11-18(26-22(29)21-27-19(24(32)33)13-20(25)28-21)12-15-7-9-17(10-8-15)16-5-3-2-4-6-16;1-14(23(30)31)11-18(26-22(29)19-13-20(25)28-21(27-19)24(32)33)12-15-7-9-17(10-8-15)16-5-3-2-4-6-16;1-3-23-20(22)15(2)13-19(21)14-16-9-11-18(12-10-16)17-7-5-4-6-8-17;/h2*2-10,13-14,18H,11-12H2,1H3,(H,26,29)(H,30,31)(H,32,33)(H2,25,27,28);4-12,15,19H,3,13-14,21H2,1-2H3;1H4/t2*14-,18+;15-,19+;/m111./s1
InChIKeyARQXFAAESPIXEE-ZWAUMCMQSA-N
MW1224.43 g/mol
LogP10.20
Rot. Bonds25

About 4-amino-6-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]pyrimidine-2-carboxylic acid;6-amino-2-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid;ethyl (2R,4S)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoate;methane

4-amino-6-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]pyrimidine-2-carboxylic acid;6-amino-2-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid;ethyl (2R,4S)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoate;methane (PubChem CID 157208892) has the molecular formula C69H77N9O12 and a molecular weight of 1224.43 g/mol. Its IUPAC name is 4-amino-6-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]pyrimidine-2-carboxylic acid;6-amino-2-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid;ethyl (2R,4S)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoate;methane.

Molecular Properties

Compound Name4-amino-6-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]pyrimidine-2-carboxylic acid;6-amino-2-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid;ethyl (2R,4S)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoate;methane
PubChem CID157208892
Molecular FormulaC69H77N9O12
Molecular Weight1224.43 g/mol
Exact Mass1223.57
IUPAC Name4-amino-6-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]pyrimidine-2-carboxylic acid;6-amino-2-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid;ethyl (2R,4S)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoate;methane
SMILESC.CCOC(=O)[C@H](C)C[C@H](N)Cc1ccc(-c2ccccc2)cc1.C[C@H](C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)c1cc(N)nc(C(=O)O)n1)C(=O)O.C[C@H](C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)c1nc(N)cc(C(=O)O)n1)C(=O)O
InChIInChI=1S/2C24H24N4O5.C20H25NO2.CH4/c1-14(23(30)31)11-18(26-22(29)21-27-19(24(32)33)13-20(25)28-21)12-15-7-9-17(10-8-15)16-5-3-2-4-6-16;1-14(23(30)31)11-18(26-22(29)19-13-20(25)28-21(27-19)24(32)33)12-15-7-9-17(10-8-15)16-5-3-2-4-6-16;1-3-23-20(22)15(2)13-19(21)14-16-9-11-18(12-10-16)17-7-5-4-6-8-17;/h2*2-10,13-14,18H,11-12H2,1H3,(H,26,29)(H,30,31)(H,32,33)(H2,25,27,28);4-12,15,19H,3,13-14,21H2,1-2H3;1H4/t2*14-,18+;15-,19+;/m111./s1
InChIKeyARQXFAAESPIXEE-ZWAUMCMQSA-N
XLogP10.20
TPSA363.32 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds25
Heavy Atoms90
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001224.43
LogP ≤ 510.20
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Analyze 4-amino-6-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]pyrimidine-2-carboxylic acid;6-amino-2-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid;ethyl (2R,4S)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoate;methane with MolForge

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Related Compounds

4-[2-[4-[[3-[[3-[[2-[3-Carboxypropanoyl(methyl)amino]ethyl-pentan-3-ylamino]methyl]benzoyl]amino]-6-morpholin-4-ylpyridine-2-carbonyl]amino]phenyl]ethyl]benzoic acid
CID 140312439
6-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid
CID 59608285
6-[[(2R)-4-ethoxy-1-[4-(3-fluorophenyl)phenyl]-4-oxobutan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid
CID 59607816
6-[[4-Ethoxy-1-[4-(3-fluorophenyl)phenyl]-4-oxobutan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid
CID 72337186
Bis(2-[4-[[[2-methyl-6-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-yl]amino]methyl]phenyl]benzoic acid);hydrate
CID 88401825
4-(4-Ethoxycarbonylpiperazin-1-yl)-6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid
CID 129024321
Bis(2-[4-[[[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]benzoic acid);trihydrate
CID 161306202
4-[2-[1-[2-[2-[2-(2-Aminoethoxy)ethoxy]ethylamino]acetyl]piperidin-3-yl]-6-(3-fluoroanilino)pyrimidin-4-yl]benzoic acid
CID 169661831
6-[[(2R,4S)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid
CID 134138052
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[4-(hydroxymethyl)phenyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
CID 12001389
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[2-phenyl-6-(4-phenylphenyl)pyrimidine-4-carbonyl]amino]pentanoic acid
CID 12001478
22-[3-[[8-[(11,12-Dimethyl-1,4,7,10,13,16-hexaoxacyclooctadec-2-yl)methylcarbamoyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium-2-carbonyl]amino]piperidine-1-carbonyl]-2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1(26),2,4(9),5,7,12,14,16(25),19(24),20,22-undecaene-6-carboxylic acid
CID 21306212

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]pyrimidine-2-carboxylic acid;6-amino-2-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid;ethyl (2R,4S)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoate;methane?
The IUPAC name of 4-amino-6-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]pyrimidine-2-carboxylic acid;6-amino-2-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid;ethyl (2R,4S)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoate;methane (CID 157208892) is 4-amino-6-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]pyrimidine-2-carboxylic acid;6-amino-2-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid;ethyl (2R,4S)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoate;methane.
What is the SMILES notation for 4-amino-6-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]pyrimidine-2-carboxylic acid;6-amino-2-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid;ethyl (2R,4S)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoate;methane?
The canonical SMILES for 4-amino-6-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]pyrimidine-2-carboxylic acid;6-amino-2-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid;ethyl (2R,4S)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoate;methane is C.CCOC(=O)[C@H](C)C[C@H](N)Cc1ccc(-c2ccccc2)cc1.C[C@H](C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)c1cc(N)nc(C(=O)O)n1)C(=O)O.C[C@H](C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)c1nc(N)cc(C(=O)O)n1)C(=O)O.
What is the InChIKey of 4-amino-6-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]pyrimidine-2-carboxylic acid;6-amino-2-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid;ethyl (2R,4S)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoate;methane?
The InChIKey is ARQXFAAESPIXEE-ZWAUMCMQSA-N. The full InChI is InChI=1S/2C24H24N4O5.C20H25NO2.CH4/c1-14(23(30)31)11-18(26-22(29)21-27-19(24(32)33)13-20(25)28-21)12-15-7-9-17(10-8-15)16-5-3-2-4-6-16;1-14(23(30)31)11-18(26-22(29)19-13-20(25)28-21(27-19)24(32)33)12-15-7-9-17(10-8-15)16-5-3-2-4-6-16;1-3-23-20(22)15(2)13-19(21)14-16-9-11-18(12-10-16)17-7-5-4-6-8-17;/h2*2-10,13-14,18H,11-12H2,1H3,(H,26,29)(H,30,31)(H,32,33)(H2,25,27,28);4-12,15,19H,3,13-14,21H2,1-2H3;1H4/t2*14-,18+;15-,19+;/m111./s1.
What are the key properties of 4-amino-6-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]pyrimidine-2-carboxylic acid;6-amino-2-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid;ethyl (2R,4S)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoate;methane?
4-amino-6-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]pyrimidine-2-carboxylic acid;6-amino-2-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid;ethyl (2R,4S)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoate;methane has a molecular weight of 1224.43 g/mol, XLogP of 10.20, 25 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]pyrimidine-2-carboxylic acid;6-amino-2-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid;ethyl (2R,4S)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoate;methane is sourced from PubChem (CID 157208892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).