CID 159982358

C84H114F12N4O15 — CID 159982358

IUPAC—
SMILESCN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC(C(F)(F)F)C(F)(F)F)C(=O)O.CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC(C(F)(F)F)C(F)(F)F)C(=O)O[C@H](Cc1ccc(N2CCOCC2)cc1)C(=O)OCc1ccccc1.O=C(OCc1ccccc1)[C@H](O)Cc1ccc(N2CCOCC2)cc1.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[H][2H]
InChIInChI=1S/C42H40F6N2O7.C22H19F6NO4.C20H23NO4.16H2/c1-49(40(53)56-26-34-32-13-7-5-11-30(32)31-12-6-8-14-33(31)34)35(24-37(41(43,44)45)42(46,47)48)38(51)57-36(39(52)55-25-28-9-3-2-4-10-28)23-27-15-17-29(18-16-27)50-19-21-54-22-20-50;1-29(17(19(30)31)10-18(21(23,24)25)22(26,27)28)20(32)33-11-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16;22-19(20(23)25-15-17-4-2-1-3-5-17)14-16-6-8-18(9-7-16)21-10-12-24-13-11-21;;;;;;;;;;;;;;;;/h2-18,34-37H,19-26H2,1H3;2-9,16-18H,10-11H2,1H3,(H,30,31);1-9,19,22H,10-15H2;16*1H/t35-,36+;17-;19-;;;;;;;;;;;;;;;;/m001................/s1/i;;;15*1+1D;1+1
InChIKeyOFXUWZZMPZCHOZ-QEAGOSRSSA-N
MW1679.01 g/mol
LogP19.66
Rot. Bonds25

About CID 159982358

CID 159982358 (PubChem CID 159982358) has the molecular formula C84H114F12N4O15 and a molecular weight of 1679.01 g/mol.

Molecular Properties

Compound NameCID 159982358
PubChem CID159982358
Molecular FormulaC84H114F12N4O15
Molecular Weight1679.01 g/mol
Exact Mass1678.00
IUPAC Name—
SMILESCN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC(C(F)(F)F)C(F)(F)F)C(=O)O.CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC(C(F)(F)F)C(F)(F)F)C(=O)O[C@H](Cc1ccc(N2CCOCC2)cc1)C(=O)OCc1ccccc1.O=C(OCc1ccccc1)[C@H](O)Cc1ccc(N2CCOCC2)cc1.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[H][2H]
InChIInChI=1S/C42H40F6N2O7.C22H19F6NO4.C20H23NO4.16H2/c1-49(40(53)56-26-34-32-13-7-5-11-30(32)31-12-6-8-14-33(31)34)35(24-37(41(43,44)45)42(46,47)48)38(51)57-36(39(52)55-25-28-9-3-2-4-10-28)23-27-15-17-29(18-16-27)50-19-21-54-22-20-50;1-29(17(19(30)31)10-18(21(23,24)25)22(26,27)28)20(32)33-11-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16;22-19(20(23)25-15-17-4-2-1-3-5-17)14-16-6-8-18(9-7-16)21-10-12-24-13-11-21;;;;;;;;;;;;;;;;/h2-18,34-37H,19-26H2,1H3;2-9,16-18H,10-11H2,1H3,(H,30,31);1-9,19,22H,10-15H2;16*1H/t35-,36+;17-;19-;;;;;;;;;;;;;;;;/m001................/s1/i;;;15*1+1D;1+1
InChIKeyOFXUWZZMPZCHOZ-QEAGOSRSSA-N
XLogP19.66
TPSA220.45 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds25
Heavy Atoms115
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001679.01
LogP ≤ 519.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[3-(4-morpholin-4-ylphenyl)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-4,4-dimethyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
CID 122703375
CID 161403531
CID 161403531
[(2R)-3-(4-morpholin-4-ylphenyl)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-3-cyclopropyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 130196380
2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-morpholin-4-ylbutanoic acid
CID 146471451
2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 73090543
[(2R)-3-(4-morpholin-4-ylphenyl)-1-oxo-1-phenylmethoxypropan-2-yl] 1-[ethoxycarbonyl(methyl)amino]-2-(2-fluoropropan-2-yl)cyclopropane-1-carboxylate
CID 163822615
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-morpholin-4-ylphenyl)propanoic acid
CID 163207445
(2S)-2-[[(2S)-2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoic acid
CID 175971001
2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-[4-[methyl(oxan-2-yloxy)carbamoyl]phenyl]propanoic acid
CID 155695571
benzyl 2-hydroxy-3-(4-piperidin-1-ylphenyl)propanoate
CID 57026029
[(2R)-3-(4-morpholin-4-ylnaphthalen-1-yl)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-5-fluoro-5-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate
CID 155282490
[1-[(2E)-2-ethenylpenta-2,4-dienoxy]-3-(4-morpholin-4-ylphenyl)-1-oxopropan-2-yl] 3-cyclopropyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 145346365

Frequently Asked Questions

What is the IUPAC name of CID 159982358?
The IUPAC name of CID 159982358 (CID 159982358) is not available.
What is the SMILES notation for CID 159982358?
The canonical SMILES for CID 159982358 is CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC(C(F)(F)F)C(F)(F)F)C(=O)O.CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC(C(F)(F)F)C(F)(F)F)C(=O)O[C@H](Cc1ccc(N2CCOCC2)cc1)C(=O)OCc1ccccc1.O=C(OCc1ccccc1)[C@H](O)Cc1ccc(N2CCOCC2)cc1.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[H][2H].
What is the InChIKey of CID 159982358?
The InChIKey is OFXUWZZMPZCHOZ-QEAGOSRSSA-N. The full InChI is InChI=1S/C42H40F6N2O7.C22H19F6NO4.C20H23NO4.16H2/c1-49(40(53)56-26-34-32-13-7-5-11-30(32)31-12-6-8-14-33(31)34)35(24-37(41(43,44)45)42(46,47)48)38(51)57-36(39(52)55-25-28-9-3-2-4-10-28)23-27-15-17-29(18-16-27)50-19-21-54-22-20-50;1-29(17(19(30)31)10-18(21(23,24)25)22(26,27)28)20(32)33-11-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16;22-19(20(23)25-15-17-4-2-1-3-5-17)14-16-6-8-18(9-7-16)21-10-12-24-13-11-21;;;;;;;;;;;;;;;;/h2-18,34-37H,19-26H2,1H3;2-9,16-18H,10-11H2,1H3,(H,30,31);1-9,19,22H,10-15H2;16*1H/t35-,36+;17-;19-;;;;;;;;;;;;;;;;/m001................/s1/i;;;15*1+1D;1+1.
What are the key properties of CID 159982358?
CID 159982358 has a molecular weight of 1679.01 g/mol, XLogP of 19.66, 25 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159982358 is sourced from PubChem (CID 159982358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).