6-amino-N-[5-[6-[[1-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]amino]hexylamino]-5-oxopentyl]hexanamide

C36H65N8O7P — CID 20813457

IUPAC6-amino-N-[5-[6-[[1-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]amino]hexylamino]-5-oxopentyl]hexanamide
SMILESCc1cn(C2CC(OP(OCCC#N)N(C(C)C)C(C)C)C(CO)O2)c(=O)nc1NCCCCCCNC(=O)CCCCNC(=O)CCCCCN
InChIInChI=1S/C36H65N8O7P/c1-27(2)44(28(3)4)52(49-23-15-19-38)51-30-24-34(50-31(30)26-45)43-25-29(5)35(42-36(43)48)41-22-13-7-6-12-20-39-33(47)17-10-14-21-40-32(46)16-9-8-11-18-37/h25,27-28,30-31,34,45H,6-18,20-24,26,37H2,1-5H3,(H,39,47)(H,40,46)(H,41,42,48)
InChIKeyNKOKJDPRWRYGKC-UHFFFAOYSA-N
MW752.94 g/mol
LogP4.39
Rot. Bonds28

About 6-amino-N-[5-[6-[[1-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]amino]hexylamino]-5-oxopentyl]hexanamide

6-amino-N-[5-[6-[[1-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]amino]hexylamino]-5-oxopentyl]hexanamide (PubChem CID 20813457) has the molecular formula C36H65N8O7P and a molecular weight of 752.94 g/mol. Its IUPAC name is 6-amino-N-[5-[6-[[1-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]amino]hexylamino]-5-oxopentyl]hexanamide.

Molecular Properties

Compound Name6-amino-N-[5-[6-[[1-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]amino]hexylamino]-5-oxopentyl]hexanamide
PubChem CID20813457
Molecular FormulaC36H65N8O7P
Molecular Weight752.94 g/mol
Exact Mass752.47
IUPAC Name6-amino-N-[5-[6-[[1-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]amino]hexylamino]-5-oxopentyl]hexanamide
SMILESCc1cn(C2CC(OP(OCCC#N)N(C(C)C)C(C)C)C(CO)O2)c(=O)nc1NCCCCCCNC(=O)CCCCNC(=O)CCCCCN
InChIInChI=1S/C36H65N8O7P/c1-27(2)44(28(3)4)52(49-23-15-19-38)51-30-24-34(50-31(30)26-45)43-25-29(5)35(42-36(43)48)41-22-13-7-6-12-20-39-33(47)17-10-14-21-40-32(46)16-9-8-11-18-37/h25,27-28,30-31,34,45H,6-18,20-24,26,37H2,1-5H3,(H,39,47)(H,40,46)(H,41,42,48)
InChIKeyNKOKJDPRWRYGKC-UHFFFAOYSA-N
XLogP4.39
TPSA206.09 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds28
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.94
LogP ≤ 54.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 6-amino-N-[5-[6-[[1-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]amino]hexylamino]-5-oxopentyl]hexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-amino-N-[5-[6-[[1-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]amino]hexylamino]-5-oxopentyl]hexanamide?
The IUPAC name of 6-amino-N-[5-[6-[[1-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]amino]hexylamino]-5-oxopentyl]hexanamide (CID 20813457) is 6-amino-N-[5-[6-[[1-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]amino]hexylamino]-5-oxopentyl]hexanamide.
What is the SMILES notation for 6-amino-N-[5-[6-[[1-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]amino]hexylamino]-5-oxopentyl]hexanamide?
The canonical SMILES for 6-amino-N-[5-[6-[[1-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]amino]hexylamino]-5-oxopentyl]hexanamide is Cc1cn(C2CC(OP(OCCC#N)N(C(C)C)C(C)C)C(CO)O2)c(=O)nc1NCCCCCCNC(=O)CCCCNC(=O)CCCCCN.
What is the InChIKey of 6-amino-N-[5-[6-[[1-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]amino]hexylamino]-5-oxopentyl]hexanamide?
The InChIKey is NKOKJDPRWRYGKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H65N8O7P/c1-27(2)44(28(3)4)52(49-23-15-19-38)51-30-24-34(50-31(30)26-45)43-25-29(5)35(42-36(43)48)41-22-13-7-6-12-20-39-33(47)17-10-14-21-40-32(46)16-9-8-11-18-37/h25,27-28,30-31,34,45H,6-18,20-24,26,37H2,1-5H3,(H,39,47)(H,40,46)(H,41,42,48).
What are the key properties of 6-amino-N-[5-[6-[[1-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]amino]hexylamino]-5-oxopentyl]hexanamide?
6-amino-N-[5-[6-[[1-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]amino]hexylamino]-5-oxopentyl]hexanamide has a molecular weight of 752.94 g/mol, XLogP of 4.39, 28 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-N-[5-[6-[[1-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]amino]hexylamino]-5-oxopentyl]hexanamide is sourced from PubChem (CID 20813457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).