(2S)-2-[(S)-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-(4-hexylphenyl)-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxamide;bis(2,2,2-trifluoroacetic acid)

C38H50F6N6O15 — CID 71654444

IUPAC(2S)-2-[(S)-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-(4-hexylphenyl)-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCCCCCCc1ccc(NC(=O)C2=CCN(C)[C@@H]([C@H](O[C@@H]3O[C@H](CN)[C@@H](O)[C@H]3O)[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)C(=O)N2C)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C34H48N6O11.2C2HF3O2/c1-4-5-6-7-8-18-9-11-19(12-10-18)36-30(46)20-13-15-38(2)23(31(47)39(20)3)28(51-33-27(45)24(42)21(17-35)49-33)29-25(43)26(44)32(50-29)40-16-14-22(41)37-34(40)48;2*3-2(4,5)1(6)7/h9-14,16,21,23-29,32-33,42-45H,4-8,15,17,35H2,1-3H3,(H,36,46)(H,37,41,48);2*(H,6,7)/t21-,23+,24-,25+,26-,27-,28+,29+,32-,33+;;/m1../s1
InChIKeySOILMRUYDMAPEX-HVOFOMPPSA-N
MW944.83 g/mol
LogP-0.37
Rot. Bonds13

About (2S)-2-[(S)-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-(4-hexylphenyl)-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxamide;bis(2,2,2-trifluoroacetic acid)

(2S)-2-[(S)-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-(4-hexylphenyl)-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 71654444) has the molecular formula C38H50F6N6O15 and a molecular weight of 944.83 g/mol. Its IUPAC name is (2S)-2-[(S)-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-(4-hexylphenyl)-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(2S)-2-[(S)-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-(4-hexylphenyl)-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID71654444
Molecular FormulaC38H50F6N6O15
Molecular Weight944.83 g/mol
Exact Mass944.32
IUPAC Name(2S)-2-[(S)-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-(4-hexylphenyl)-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCCCCCCc1ccc(NC(=O)C2=CCN(C)[C@@H]([C@H](O[C@@H]3O[C@H](CN)[C@@H](O)[C@H]3O)[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)C(=O)N2C)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C34H48N6O11.2C2HF3O2/c1-4-5-6-7-8-18-9-11-19(12-10-18)36-30(46)20-13-15-38(2)23(31(47)39(20)3)28(51-33-27(45)24(42)21(17-35)49-33)29-25(43)26(44)32(50-29)40-16-14-22(41)37-34(40)48;2*3-2(4,5)1(6)7/h9-14,16,21,23-29,32-33,42-45H,4-8,15,17,35H2,1-3H3,(H,36,46)(H,37,41,48);2*(H,6,7)/t21-,23+,24-,25+,26-,27-,28+,29+,32-,33+;;/m1../s1
InChIKeySOILMRUYDMAPEX-HVOFOMPPSA-N
XLogP-0.37
TPSA316.74 Ų
H-Bond Donors9
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500944.83
LogP ≤ 5-0.37
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (2S)-2-[(S)-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-(4-hexylphenyl)-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxamide;bis(2,2,2-trifluoroacetic acid) with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[(S)-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-3-oxo-N-(4-tetradecylphenyl)-2,7-dihydro-1,4-diazepine-5-carboxamide
CID 155544064
(2S)-2-[(S)-[(2S,3S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,3R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-(4-butylphenyl)-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxamide
CID 121329908
(2S)-2-[(S)-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-heptyl-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 71653511
(2S)-2-[(S)-[5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-dodecyl-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxamide
CID 24945119
(2S)-2-[(S)-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-N-[(Z)-octadec-9-enyl]-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxamide
CID 71654284
(2S,3S)-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-[(4-octylphenyl)carbamoylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 46887156
(2S)-2-[(S)-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-(4-butylphenyl)-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxamide
CID 58446434
[(Z)-tetradec-11-enyl] (2S)-2-[(S)-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxylate
CID 71652447
(2S,5S,6S)-2-[(S)-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-6-hexadecanoyloxy-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid;2,2,2-trifluoroacetic acid
CID 24774081
(2S)-2-[(S)-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxylic acid
CID 71653361
1-[5-[(S)-(5-acetyl-6-hydroxy-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepin-2-yl)-[5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 71011678
N-[[5-[(S)-[(2S)-5-acetyl-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepin-2-yl]-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3,4-dihydroxyoxolan-2-yl]methyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate;N-[[5-[(S)-[(2S)-5-carboxy-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepin-2-yl]-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3,4-dihydroxyoxolan-2-yl]methyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate
CID 159576337

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(S)-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-(4-hexylphenyl)-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (2S)-2-[(S)-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-(4-hexylphenyl)-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 71654444) is (2S)-2-[(S)-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-(4-hexylphenyl)-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (2S)-2-[(S)-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-(4-hexylphenyl)-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (2S)-2-[(S)-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-(4-hexylphenyl)-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxamide;bis(2,2,2-trifluoroacetic acid) is CCCCCCc1ccc(NC(=O)C2=CCN(C)[C@@H]([C@H](O[C@@H]3O[C@H](CN)[C@@H](O)[C@H]3O)[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)C(=O)N2C)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-[(S)-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-(4-hexylphenyl)-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is SOILMRUYDMAPEX-HVOFOMPPSA-N. The full InChI is InChI=1S/C34H48N6O11.2C2HF3O2/c1-4-5-6-7-8-18-9-11-19(12-10-18)36-30(46)20-13-15-38(2)23(31(47)39(20)3)28(51-33-27(45)24(42)21(17-35)49-33)29-25(43)26(44)32(50-29)40-16-14-22(41)37-34(40)48;2*3-2(4,5)1(6)7/h9-14,16,21,23-29,32-33,42-45H,4-8,15,17,35H2,1-3H3,(H,36,46)(H,37,41,48);2*(H,6,7)/t21-,23+,24-,25+,26-,27-,28+,29+,32-,33+;;/m1../s1.
What are the key properties of (2S)-2-[(S)-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-(4-hexylphenyl)-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxamide;bis(2,2,2-trifluoroacetic acid)?
(2S)-2-[(S)-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-(4-hexylphenyl)-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 944.83 g/mol, XLogP of -0.37, 13 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(S)-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-(4-hexylphenyl)-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 71654444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).