CID 159371507

C55H65F4N8O10Te — CID 159371507

IUPAC—
SMILESCC(F)(F)CO.CC(F)(F)COC(=O)[C@](C)(CO)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)c1cn[nH]n1.C[C@@](COC1CCCCO1)(C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)c1cn([Te])nn1)C(=O)O
InChIInChI=1S/C27H31N4O5Te.C25H28F2N4O4.C3H6F2O/c1-27(26(33)34,18-36-24-9-5-6-14-35-24)16-22(28-25(32)23-17-31(37)30-29-23)15-19-10-12-21(13-11-19)20-7-3-2-4-8-20;1-24(15-32,23(34)35-16-25(2,26)27)13-20(29-22(33)21-14-28-31-30-21)12-17-8-10-19(11-9-17)18-6-4-3-5-7-18;1-3(4,5)2-6/h2-4,7-8,10-13,17,22,24H,5-6,9,14-16,18H2,1H3,(H,28,32)(H,33,34);3-11,14,20,32H,12-13,15-16H2,1-2H3,(H,29,33)(H,28,30,31);6H,2H2,1H3/t22-,24?,27+;20-,24+;/m11./s1
InChIKeyCKADCNCJLLOEMM-TXVCDEAXSA-N
MW1201.76 g/mol
LogP7.28
Rot. Bonds23

About CID 159371507

CID 159371507 (PubChem CID 159371507) has the molecular formula C55H65F4N8O10Te and a molecular weight of 1201.76 g/mol.

Molecular Properties

Compound NameCID 159371507
PubChem CID159371507
Molecular FormulaC55H65F4N8O10Te
Molecular Weight1201.76 g/mol
Exact Mass1203.38
IUPAC Name—
SMILESCC(F)(F)CO.CC(F)(F)COC(=O)[C@](C)(CO)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)c1cn[nH]n1.C[C@@](COC1CCCCO1)(C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)c1cn([Te])nn1)C(=O)O
InChIInChI=1S/C27H31N4O5Te.C25H28F2N4O4.C3H6F2O/c1-27(26(33)34,18-36-24-9-5-6-14-35-24)16-22(28-25(32)23-17-31(37)30-29-23)15-19-10-12-21(13-11-19)20-7-3-2-4-8-20;1-24(15-32,23(34)35-16-25(2,26)27)13-20(29-22(33)21-14-28-31-30-21)12-17-8-10-19(11-9-17)18-6-4-3-5-7-18;1-3(4,5)2-6/h2-4,7-8,10-13,17,22,24H,5-6,9,14-16,18H2,1H3,(H,28,32)(H,33,34);3-11,14,20,32H,12-13,15-16H2,1-2H3,(H,29,33)(H,28,30,31);6H,2H2,1H3/t22-,24?,27+;20-,24+;/m11./s1
InChIKeyCKADCNCJLLOEMM-TXVCDEAXSA-N
XLogP7.28
TPSA253.00 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds23
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001201.76
LogP ≤ 57.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

CID 159371508
CID 159371508
butyl (4R)-2-(hydroxymethyl)-2-methyl-5-(4-phenylphenyl)-4-(2H-triazole-4-carbonylamino)pentanoate
CID 134262807
2-(hydroxymethyl)-2-methyl-5-[4-(2-methylphenyl)phenyl]-4-(2H-triazole-4-carbonylamino)pentanoic acid
CID 123412093
(4R)-5-[4-(3-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-(2H-triazole-4-carbonylamino)pentanoic acid
CID 134185587
(2S,4R)-4-amino-2-(methoxymethyl)-2-methyl-5-(4-phenylphenyl)pentanoic acid;(2S,4R)-2-(methoxymethyl)-2-methyl-5-(4-phenylphenyl)-4-(2H-triazole-4-carbonylamino)pentanoic acid;2H-triazole-4-carboxylic acid
CID 162193345
(2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-(2H-triazole-4-carbonylamino)pentanoic acid
CID 73052912
benzyl (2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-2-yloxymethyl)pentanoate
CID 122485512
CID 158567872
CID 158567872
(2S,4R)-5-[4-(5-chloro-2-methylphenyl)phenyl]-2-(2-hydroxyethyl)-2-methyl-4-(2H-triazole-4-carbonylamino)pentanoic acid
CID 137443966
(2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-methyl-2-(2-pentoxyethyl)-4-(2H-triazole-4-carbonylamino)pentanoic acid
CID 139484287
(2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[[1-(2-hydroxyethyl)triazole-4-carbonyl]amino]-2-(methoxymethyl)-2-methylpentanoic acid
CID 118253956
ethyl (2R)-2-methoxy-1-[(2R)-3-(4-phenylphenyl)-2-(2H-triazole-4-carbonylamino)propyl]cyclopropane-1-carboxylate
CID 163563514

Frequently Asked Questions

What is the IUPAC name of CID 159371507?
The IUPAC name of CID 159371507 (CID 159371507) is not available.
What is the SMILES notation for CID 159371507?
The canonical SMILES for CID 159371507 is CC(F)(F)CO.CC(F)(F)COC(=O)[C@](C)(CO)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)c1cn[nH]n1.C[C@@](COC1CCCCO1)(C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)c1cn([Te])nn1)C(=O)O.
What is the InChIKey of CID 159371507?
The InChIKey is CKADCNCJLLOEMM-TXVCDEAXSA-N. The full InChI is InChI=1S/C27H31N4O5Te.C25H28F2N4O4.C3H6F2O/c1-27(26(33)34,18-36-24-9-5-6-14-35-24)16-22(28-25(32)23-17-31(37)30-29-23)15-19-10-12-21(13-11-19)20-7-3-2-4-8-20;1-24(15-32,23(34)35-16-25(2,26)27)13-20(29-22(33)21-14-28-31-30-21)12-17-8-10-19(11-9-17)18-6-4-3-5-7-18;1-3(4,5)2-6/h2-4,7-8,10-13,17,22,24H,5-6,9,14-16,18H2,1H3,(H,28,32)(H,33,34);3-11,14,20,32H,12-13,15-16H2,1-2H3,(H,29,33)(H,28,30,31);6H,2H2,1H3/t22-,24?,27+;20-,24+;/m11./s1.
What are the key properties of CID 159371507?
CID 159371507 has a molecular weight of 1201.76 g/mol, XLogP of 7.28, 23 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159371507 is sourced from PubChem (CID 159371507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).