benzyl 2-[[5-[[amino-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]-3-methylbutanoate

C42H51N8O13P — CID 140532295

IUPACbenzyl 2-[[5-[[amino-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]-3-methylbutanoate
SMILESCC(C)C(NC(=O)C(CCC/N=C(\N)NOP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCc1ccccc1
InChIInChI=1S/C42H51N8O13P/c1-24(2)34(39(54)59-21-25-11-4-3-5-12-25)48-37(53)31(46-42(56)60-22-30-28-15-8-6-13-26(28)27-14-7-9-16-29(27)30)17-10-19-45-40(44)49-63-64(57,58)61-23-32-35(51)36(52)38(62-32)50-20-18-33(43)47-41(50)55/h3-9,11-16,18,20,24,30-32,34-36,38,51-52H,10,17,19,21-23H2,1-2H3,(H,46,56)(H,48,53)(H,57,58)(H2,43,47,55)(H3,44,45,49)/t31?,32-,34?,35-,36-,38-/m1/s1
InChIKeyBQUWBFJOPVMKAJ-KSMJMTPRSA-N
MW906.89 g/mol
LogP1.97
Rot. Bonds19

About benzyl 2-[[5-[[amino-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]-3-methylbutanoate

benzyl 2-[[5-[[amino-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]-3-methylbutanoate (PubChem CID 140532295) has the molecular formula C42H51N8O13P and a molecular weight of 906.89 g/mol. Its IUPAC name is benzyl 2-[[5-[[amino-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namebenzyl 2-[[5-[[amino-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]-3-methylbutanoate
PubChem CID140532295
Molecular FormulaC42H51N8O13P
Molecular Weight906.89 g/mol
Exact Mass906.33
IUPAC Namebenzyl 2-[[5-[[amino-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]-3-methylbutanoate
SMILESCC(C)C(NC(=O)C(CCC/N=C(\N)NOP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCc1ccccc1
InChIInChI=1S/C42H51N8O13P/c1-24(2)34(39(54)59-21-25-11-4-3-5-12-25)48-37(53)31(46-42(56)60-22-30-28-15-8-6-13-26(28)27-14-7-9-16-29(27)30)17-10-19-45-40(44)49-63-64(57,58)61-23-32-35(51)36(52)38(62-32)50-20-18-33(43)47-41(50)55/h3-9,11-16,18,20,24,30-32,34-36,38,51-52H,10,17,19,21-23H2,1-2H3,(H,46,56)(H,48,53)(H,57,58)(H2,43,47,55)(H3,44,45,49)/t31?,32-,34?,35-,36-,38-/m1/s1
InChIKeyBQUWBFJOPVMKAJ-KSMJMTPRSA-N
XLogP1.97
TPSA310.50 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500906.89
LogP ≤ 51.97
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze benzyl 2-[[5-[[amino-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]-3-methylbutanoate with MolForge

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Related Compounds

benzyl 2-[[5-[[amino-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyamino]methylidene]amino]-2-[[2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]pentanoyl]amino]-3-methylpentanoate
CID 140532356
benzyl 2-amino-5-[[amino-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyamino]methylidene]amino]pentanoate
CID 140532331
(2-chlorophenyl)methyl 2-[[5-[[amino-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyamino]methylidene]amino]-2-[[2-[[2-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]pentanoyl]amino]-4-methylpentanoate
CID 140532364
[(2R,3S,4S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl benzyl hydrogen phosphate
CID 59007624
benzyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-methylbutanoate
CID 100954365
4-[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxybutanoic acid
CID 13255596
[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methylphosphinic acid
CID 21115981
[(2R,3R,5R)-5-(4-(15N)azanyl-2-oxo(2,4,5,6-13C4,1,3-15N2)pyrimidin-1-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 169494410
3-[acetyl(hydroxy)amino]propyl-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyphosphinic acid
CID 90657869
[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-phenylacetate
CID 54550245
[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl icosyl hydrogen phosphate
CID 13491662
[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hexadecyl hydrogen phosphate
CID 13491655

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[5-[[amino-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]-3-methylbutanoate?
The IUPAC name of benzyl 2-[[5-[[amino-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]-3-methylbutanoate (CID 140532295) is benzyl 2-[[5-[[amino-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]-3-methylbutanoate.
What is the SMILES notation for benzyl 2-[[5-[[amino-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]-3-methylbutanoate?
The canonical SMILES for benzyl 2-[[5-[[amino-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]-3-methylbutanoate is CC(C)C(NC(=O)C(CCC/N=C(\N)NOP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[[5-[[amino-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]-3-methylbutanoate?
The InChIKey is BQUWBFJOPVMKAJ-KSMJMTPRSA-N. The full InChI is InChI=1S/C42H51N8O13P/c1-24(2)34(39(54)59-21-25-11-4-3-5-12-25)48-37(53)31(46-42(56)60-22-30-28-15-8-6-13-26(28)27-14-7-9-16-29(27)30)17-10-19-45-40(44)49-63-64(57,58)61-23-32-35(51)36(52)38(62-32)50-20-18-33(43)47-41(50)55/h3-9,11-16,18,20,24,30-32,34-36,38,51-52H,10,17,19,21-23H2,1-2H3,(H,46,56)(H,48,53)(H,57,58)(H2,43,47,55)(H3,44,45,49)/t31?,32-,34?,35-,36-,38-/m1/s1.
What are the key properties of benzyl 2-[[5-[[amino-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]-3-methylbutanoate?
benzyl 2-[[5-[[amino-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]-3-methylbutanoate has a molecular weight of 906.89 g/mol, XLogP of 1.97, 19 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[5-[[amino-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 140532295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).