(2R,4S)-4-[(4-carbamoyl-2-oxo-1H-pyrimidine-6-carbonyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid;methyl 2-chloro-6-[[(2S,4R)-5-ethoxy-4-methyl-5-oxo-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]pyrimidine-4-carboxylate

C51H52ClN7O10 — CID 157459473

IUPAC(2R,4S)-4-[(4-carbamoyl-2-oxo-1H-pyrimidine-6-carbonyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid;methyl 2-chloro-6-[[(2S,4R)-5-ethoxy-4-methyl-5-oxo-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]pyrimidine-4-carboxylate
SMILESCCOC(=O)[C@H](C)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)c1cc(C(=O)OC)nc(Cl)n1.C[C@H](C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)c1cc(C(N)=O)nc(=O)[nH]1)C(=O)O
InChIInChI=1S/C27H28ClN3O5.C24H24N4O5/c1-4-36-25(33)17(2)14-21(15-18-10-12-20(13-11-18)19-8-6-5-7-9-19)29-24(32)22-16-23(26(34)35-3)31-27(28)30-22;1-14(23(31)32)11-18(26-22(30)20-13-19(21(25)29)27-24(33)28-20)12-15-7-9-17(10-8-15)16-5-3-2-4-6-16/h5-13,16-17,21H,4,14-15H2,1-3H3,(H,29,32);2-10,13-14,18H,11-12H2,1H3,(H2,25,29)(H,26,30)(H,31,32)(H,27,28,33)/t17-,21+;14-,18+/m11/s1
InChIKeyBTTGVUSSFYXNTG-HKASIEPQSA-N
MW958.47 g/mol
LogP6.50
Rot. Bonds19

About (2R,4S)-4-[(4-carbamoyl-2-oxo-1H-pyrimidine-6-carbonyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid;methyl 2-chloro-6-[[(2S,4R)-5-ethoxy-4-methyl-5-oxo-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]pyrimidine-4-carboxylate

(2R,4S)-4-[(4-carbamoyl-2-oxo-1H-pyrimidine-6-carbonyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid;methyl 2-chloro-6-[[(2S,4R)-5-ethoxy-4-methyl-5-oxo-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]pyrimidine-4-carboxylate (PubChem CID 157459473) has the molecular formula C51H52ClN7O10 and a molecular weight of 958.47 g/mol. Its IUPAC name is (2R,4S)-4-[(4-carbamoyl-2-oxo-1H-pyrimidine-6-carbonyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid;methyl 2-chloro-6-[[(2S,4R)-5-ethoxy-4-methyl-5-oxo-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]pyrimidine-4-carboxylate.

Molecular Properties

Compound Name(2R,4S)-4-[(4-carbamoyl-2-oxo-1H-pyrimidine-6-carbonyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid;methyl 2-chloro-6-[[(2S,4R)-5-ethoxy-4-methyl-5-oxo-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]pyrimidine-4-carboxylate
PubChem CID157459473
Molecular FormulaC51H52ClN7O10
Molecular Weight958.47 g/mol
Exact Mass957.35
IUPAC Name(2R,4S)-4-[(4-carbamoyl-2-oxo-1H-pyrimidine-6-carbonyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid;methyl 2-chloro-6-[[(2S,4R)-5-ethoxy-4-methyl-5-oxo-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]pyrimidine-4-carboxylate
SMILESCCOC(=O)[C@H](C)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)c1cc(C(=O)OC)nc(Cl)n1.C[C@H](C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)c1cc(C(N)=O)nc(=O)[nH]1)C(=O)O
InChIInChI=1S/C27H28ClN3O5.C24H24N4O5/c1-4-36-25(33)17(2)14-21(15-18-10-12-20(13-11-18)19-8-6-5-7-9-19)29-24(32)22-16-23(26(34)35-3)31-27(28)30-22;1-14(23(31)32)11-18(26-22(30)20-13-19(21(25)29)27-24(33)28-20)12-15-7-9-17(10-8-15)16-5-3-2-4-6-16/h5-13,16-17,21H,4,14-15H2,1-3H3,(H,29,32);2-10,13-14,18H,11-12H2,1H3,(H2,25,29)(H,26,30)(H,31,32)(H,27,28,33)/t17-,21+;14-,18+/m11/s1
InChIKeyBTTGVUSSFYXNTG-HKASIEPQSA-N
XLogP6.50
TPSA262.72 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500958.47
LogP ≤ 56.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze (2R,4S)-4-[(4-carbamoyl-2-oxo-1H-pyrimidine-6-carbonyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid;methyl 2-chloro-6-[[(2S,4R)-5-ethoxy-4-methyl-5-oxo-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]pyrimidine-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

6-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid
CID 59608285
US8822534, Example 5-12
CID 59607908
methyl 4-[(1S)-1-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]-2-methylbenzoate
CID 58916762
methyl 4-[(1S)-1-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]benzoate
CID 58916837
6-[[(2R)-4-ethoxy-1-[4-(3-fluorophenyl)phenyl]-4-oxobutan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid
CID 59607816
6-[[(2R)-1-carboxy-3-[4-(3-fluorophenyl)phenyl]propan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid
CID 59607821
6-[[4-Ethoxy-1-[4-(3-fluorophenyl)phenyl]-4-oxobutan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid
CID 72337186
methyl 4-[(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-(methylamino)pyrimidine-4-carbonyl]amino]ethyl]-2-methylbenzoate
CID 143502176
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
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(1-methoxyethyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
CID 12001660

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-[(4-carbamoyl-2-oxo-1H-pyrimidine-6-carbonyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid;methyl 2-chloro-6-[[(2S,4R)-5-ethoxy-4-methyl-5-oxo-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]pyrimidine-4-carboxylate?
The IUPAC name of (2R,4S)-4-[(4-carbamoyl-2-oxo-1H-pyrimidine-6-carbonyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid;methyl 2-chloro-6-[[(2S,4R)-5-ethoxy-4-methyl-5-oxo-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]pyrimidine-4-carboxylate (CID 157459473) is (2R,4S)-4-[(4-carbamoyl-2-oxo-1H-pyrimidine-6-carbonyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid;methyl 2-chloro-6-[[(2S,4R)-5-ethoxy-4-methyl-5-oxo-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]pyrimidine-4-carboxylate.
What is the SMILES notation for (2R,4S)-4-[(4-carbamoyl-2-oxo-1H-pyrimidine-6-carbonyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid;methyl 2-chloro-6-[[(2S,4R)-5-ethoxy-4-methyl-5-oxo-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]pyrimidine-4-carboxylate?
The canonical SMILES for (2R,4S)-4-[(4-carbamoyl-2-oxo-1H-pyrimidine-6-carbonyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid;methyl 2-chloro-6-[[(2S,4R)-5-ethoxy-4-methyl-5-oxo-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]pyrimidine-4-carboxylate is CCOC(=O)[C@H](C)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)c1cc(C(=O)OC)nc(Cl)n1.C[C@H](C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)c1cc(C(N)=O)nc(=O)[nH]1)C(=O)O.
What is the InChIKey of (2R,4S)-4-[(4-carbamoyl-2-oxo-1H-pyrimidine-6-carbonyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid;methyl 2-chloro-6-[[(2S,4R)-5-ethoxy-4-methyl-5-oxo-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]pyrimidine-4-carboxylate?
The InChIKey is BTTGVUSSFYXNTG-HKASIEPQSA-N. The full InChI is InChI=1S/C27H28ClN3O5.C24H24N4O5/c1-4-36-25(33)17(2)14-21(15-18-10-12-20(13-11-18)19-8-6-5-7-9-19)29-24(32)22-16-23(26(34)35-3)31-27(28)30-22;1-14(23(31)32)11-18(26-22(30)20-13-19(21(25)29)27-24(33)28-20)12-15-7-9-17(10-8-15)16-5-3-2-4-6-16/h5-13,16-17,21H,4,14-15H2,1-3H3,(H,29,32);2-10,13-14,18H,11-12H2,1H3,(H2,25,29)(H,26,30)(H,31,32)(H,27,28,33)/t17-,21+;14-,18+/m11/s1.
What are the key properties of (2R,4S)-4-[(4-carbamoyl-2-oxo-1H-pyrimidine-6-carbonyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid;methyl 2-chloro-6-[[(2S,4R)-5-ethoxy-4-methyl-5-oxo-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]pyrimidine-4-carboxylate?
(2R,4S)-4-[(4-carbamoyl-2-oxo-1H-pyrimidine-6-carbonyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid;methyl 2-chloro-6-[[(2S,4R)-5-ethoxy-4-methyl-5-oxo-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]pyrimidine-4-carboxylate has a molecular weight of 958.47 g/mol, XLogP of 6.50, 19 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-[(4-carbamoyl-2-oxo-1H-pyrimidine-6-carbonyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid;methyl 2-chloro-6-[[(2S,4R)-5-ethoxy-4-methyl-5-oxo-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]pyrimidine-4-carboxylate is sourced from PubChem (CID 157459473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).