tert-butyl N-[N'-[3-[(2R,3R,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-3-yl]oxypropyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

C60H77N8O13P — CID 57325506

IUPACtert-butyl N-[N'-[3-[(2R,3R,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-3-yl]oxypropyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3ccc(NC(=O)c4ccccc4)nc3=O)[C@H](OCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C60H77N8O13P/c1-40(2)68(41(3)4)82(77-38-19-34-61)81-50-48(39-76-60(43-23-17-14-18-24-43,44-25-29-46(73-11)30-26-44)45-27-31-47(74-12)32-28-45)78-53(67-36-33-49(64-55(67)70)63-52(69)42-21-15-13-16-22-42)51(50)75-37-20-35-62-54(65-56(71)79-58(5,6)7)66-57(72)80-59(8,9)10/h13-18,21-33,36,40-41,48,50-51,53H,19-20,35,37-39H2,1-12H3,(H,63,64,69,70)(H2,62,65,66,71,72)/t48-,50-,51-,53-,82?/m1/s1
InChIKeyRXDFPEYBKBKSCM-QVBZNEORSA-N
MW1149.29 g/mol
LogP10.26
Rot. Bonds24

About tert-butyl N-[N'-[3-[(2R,3R,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-3-yl]oxypropyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

tert-butyl N-[N'-[3-[(2R,3R,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-3-yl]oxypropyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (PubChem CID 57325506) has the molecular formula C60H77N8O13P and a molecular weight of 1149.29 g/mol. Its IUPAC name is tert-butyl N-[N'-[3-[(2R,3R,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-3-yl]oxypropyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[N'-[3-[(2R,3R,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-3-yl]oxypropyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
PubChem CID57325506
Molecular FormulaC60H77N8O13P
Molecular Weight1149.29 g/mol
Exact Mass1148.53
IUPAC Nametert-butyl N-[N'-[3-[(2R,3R,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-3-yl]oxypropyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3ccc(NC(=O)c4ccccc4)nc3=O)[C@H](OCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C60H77N8O13P/c1-40(2)68(41(3)4)82(77-38-19-34-61)81-50-48(39-76-60(43-23-17-14-18-24-43,44-25-29-46(73-11)30-26-44)45-27-31-47(74-12)32-28-45)78-53(67-36-33-49(64-55(67)70)63-52(69)42-21-15-13-16-22-42)51(50)75-37-20-35-62-54(65-56(71)79-58(5,6)7)66-57(72)80-59(8,9)10/h13-18,21-33,36,40-41,48,50-51,53H,19-20,35,37-39H2,1-12H3,(H,63,64,69,70)(H2,62,65,66,71,72)/t48-,50-,51-,53-,82?/m1/s1
InChIKeyRXDFPEYBKBKSCM-QVBZNEORSA-N
XLogP10.26
TPSA244.65 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds24
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001149.29
LogP ≤ 510.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze tert-butyl N-[N'-[3-[(2R,3R,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-3-yl]oxypropyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate with MolForge

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Related Compounds

N-[1-[(2R,3S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-(2-methoxyethoxy)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 165412553
N-[1-[(4S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 171699387
N-[1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 138375924
N-[1-[(2R,3S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-4-fluorooxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 171361630
N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-(2-methoxyethoxy)oxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide
CID 169408484
N-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-(3-oxopropoxy)oxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide;N-methylmethanamine
CID 143535446
N-[1-[(2R,3S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]-2-(4-tert-butylphenoxy)acetamide
CID 168510636
3-[(2R,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-3-yl]oxy-N-methylpropanamide
CID 70994805
N-[1-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-[tri(propan-2-yl)silyloxymethoxy]oxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide
CID 163732532
N-[1-[(2R,5S,6R)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 170900271
N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]-2-phenoxyacetamide
CID 178189511
CID 10653651
CID 10653651

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N'-[3-[(2R,3R,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-3-yl]oxypropyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-[N'-[3-[(2R,3R,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-3-yl]oxypropyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (CID 57325506) is tert-butyl N-[N'-[3-[(2R,3R,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-3-yl]oxypropyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[N'-[3-[(2R,3R,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-3-yl]oxypropyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[N'-[3-[(2R,3R,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-3-yl]oxypropyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(NC(=O)c4ccccc4)nc3=O)[C@H](OCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of tert-butyl N-[N'-[3-[(2R,3R,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-3-yl]oxypropyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The InChIKey is RXDFPEYBKBKSCM-QVBZNEORSA-N. The full InChI is InChI=1S/C60H77N8O13P/c1-40(2)68(41(3)4)82(77-38-19-34-61)81-50-48(39-76-60(43-23-17-14-18-24-43,44-25-29-46(73-11)30-26-44)45-27-31-47(74-12)32-28-45)78-53(67-36-33-49(64-55(67)70)63-52(69)42-21-15-13-16-22-42)51(50)75-37-20-35-62-54(65-56(71)79-58(5,6)7)66-57(72)80-59(8,9)10/h13-18,21-33,36,40-41,48,50-51,53H,19-20,35,37-39H2,1-12H3,(H,63,64,69,70)(H2,62,65,66,71,72)/t48-,50-,51-,53-,82?/m1/s1.
What are the key properties of tert-butyl N-[N'-[3-[(2R,3R,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-3-yl]oxypropyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
tert-butyl N-[N'-[3-[(2R,3R,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-3-yl]oxypropyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate has a molecular weight of 1149.29 g/mol, XLogP of 10.26, 24 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[N'-[3-[(2R,3R,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-3-yl]oxypropyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is sourced from PubChem (CID 57325506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).