(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

C66H86ClN10O17P — CID 140532364

About (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

(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 (PubChem CID 140532364) has the molecular formula C66H86ClN10O17P and a molecular weight of 1357.89 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 140532364
• Molecular Formula: C66H86ClN10O17P
• Molecular Weight: 1357.89 g/mol
• Exact Mass: 1356.56
• IUPAC Name: (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
• SMILES: CC(C)CCOc1ccc2ccccc2c1-c1c(OCC(=O)NC(CCCCNC(=O)OC(C)(C)C)C(=O)NC(CCC/N=C(\N)NOP(=O)(O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@H](O)[C@@H]2O)C(=O)NC(CC(C)C)C(=O)OCc2ccccc2Cl)ccc2ccccc12
• InChI: InChI=1S/C66H86ClN10O17P/c1-39(2)30-34-88-50-27-25-41-17-8-11-20-44(41)55(50)56-45-21-12-9-18-42(45)26-28-51(56)89-38-54(78)72-47(23-14-15-31-71-65(85)93-66(5,6)7)59(81)73-48(60(82)74-49(35-40(3)4)62(83)90-36-43-19-10-13-22-46(43)67)24-16-32-70-63(69)76-94-95(86,87)91-37-52-57(79)58(80)61(92-52)77-33-29-53(68)75-64(77)84/h8-13,17-22,25-29,33,39-40,47-49,52,57-58,61,79-80H,14-16,23-24,30-32,34-38H2,1-7H3,(H,71,85)(H,72,78)(H,73,81)(H,74,82)(H,86,87)(H2,68,75,84)(H3,69,70,76)/t47?,48?,49?,52-,57-,58-,61-/m1/s1
• InChIKey: HEHLSXIKZWAXET-LOJRERIZSA-N
• XLogP: 7.25
• TPSA: 387.16 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 20
• Rotatable Bonds: 33
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1357.89
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	20

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'}

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CC(C)CCOc1ccc2ccccc2c1-c1c(OCC(=O)NC(CCCCNC(=O)OC(C)(C)C)C(=O)NC(CCC/N=C(\N)NOP(=O)(O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@H](O)[C@@H]2O)C(=O)NC(CC(C)C)C(=O)OCc2ccccc2Cl)ccc2ccccc12.

What is the InChIKey of (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?

The InChIKey is HEHLSXIKZWAXET-LOJRERIZSA-N. The full InChI is InChI=1S/C66H86ClN10O17P/c1-39(2)30-34-88-50-27-25-41-17-8-11-20-44(41)55(50)56-45-21-12-9-18-42(45)26-28-51(56)89-38-54(78)72-47(23-14-15-31-71-65(85)93-66(5,6)7)59(81)73-48(60(82)74-49(35-40(3)4)62(83)90-36-43-19-10-13-22-46(43)67)24-16-32-70-63(69)76-94-95(86,87)91-37-52-57(79)58(80)61(92-52)77-33-29-53(68)75-64(77)84/h8-13,17-22,25-29,33,39-40,47-49,52,57-58,61,79-80H,14-16,23-24,30-32,34-38H2,1-7H3,(H,71,85)(H,72,78)(H,73,81)(H,74,82)(H,86,87)(H2,68,75,84)(H3,69,70,76)/t47?,48?,49?,52-,57-,58-,61-/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 1357.89 g/mol, XLogP of 7.25, 33 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 140532364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).