[[(2S)-5-[[(Z)-7-(16-aminohexadecanoylamino)-2-(N'-methylcarbamimidoyl)hept-1-en-3-ynyl]-formylamino]oxolan-2-yl]methoxy-methoxyphosphanyl] dimethoxyphosphanyl methyl phosphite

C35H66N5O10P3 — CID 129232277

IUPAC[[(2S)-5-[[(Z)-7-(16-aminohexadecanoylamino)-2-(N'-methylcarbamimidoyl)hept-1-en-3-ynyl]-formylamino]oxolan-2-yl]methoxy-methoxyphosphanyl] dimethoxyphosphanyl methyl phosphite
SMILESC/N=C(N)/C(C#CCCCNC(=O)CCCCCCCCCCCCCCCN)=C\N(C=O)C1CC[C@@H](COP(OC)OP(OC)OP(OC)OC)O1
InChIInChI=1S/C35H66N5O10P3/c1-38-35(37)31(22-18-17-21-27-39-33(42)23-19-15-13-11-9-7-6-8-10-12-14-16-20-26-36)28-40(30-41)34-25-24-32(48-34)29-47-52(45-4)50-53(46-5)49-51(43-2)44-3/h28,30,32,34H,6-17,19-21,23-27,29,36H2,1-5H3,(H2,37,38)(H,39,42)/b31-28-/t32-,34?,52?,53?/m0/s1
InChIKeyOPUTVXZMRCOWMO-AYCPNFANSA-N
MW809.86 g/mol
LogP7.46
Rot. Bonds33

About [[(2S)-5-[[(Z)-7-(16-aminohexadecanoylamino)-2-(N'-methylcarbamimidoyl)hept-1-en-3-ynyl]-formylamino]oxolan-2-yl]methoxy-methoxyphosphanyl] dimethoxyphosphanyl methyl phosphite

[[(2S)-5-[[(Z)-7-(16-aminohexadecanoylamino)-2-(N'-methylcarbamimidoyl)hept-1-en-3-ynyl]-formylamino]oxolan-2-yl]methoxy-methoxyphosphanyl] dimethoxyphosphanyl methyl phosphite (PubChem CID 129232277) has the molecular formula C35H66N5O10P3 and a molecular weight of 809.86 g/mol. Its IUPAC name is [[(2S)-5-[[(Z)-7-(16-aminohexadecanoylamino)-2-(N'-methylcarbamimidoyl)hept-1-en-3-ynyl]-formylamino]oxolan-2-yl]methoxy-methoxyphosphanyl] dimethoxyphosphanyl methyl phosphite.

Molecular Properties

Compound Name[[(2S)-5-[[(Z)-7-(16-aminohexadecanoylamino)-2-(N'-methylcarbamimidoyl)hept-1-en-3-ynyl]-formylamino]oxolan-2-yl]methoxy-methoxyphosphanyl] dimethoxyphosphanyl methyl phosphite
PubChem CID129232277
Molecular FormulaC35H66N5O10P3
Molecular Weight809.86 g/mol
Exact Mass809.40
IUPAC Name[[(2S)-5-[[(Z)-7-(16-aminohexadecanoylamino)-2-(N'-methylcarbamimidoyl)hept-1-en-3-ynyl]-formylamino]oxolan-2-yl]methoxy-methoxyphosphanyl] dimethoxyphosphanyl methyl phosphite
SMILESC/N=C(N)/C(C#CCCCNC(=O)CCCCCCCCCCCCCCCN)=C\N(C=O)C1CC[C@@H](COP(OC)OP(OC)OP(OC)OC)O1
InChIInChI=1S/C35H66N5O10P3/c1-38-35(37)31(22-18-17-21-27-39-33(42)23-19-15-13-11-9-7-6-8-10-12-14-16-20-26-36)28-40(30-41)34-25-24-32(48-34)29-47-52(45-4)50-53(46-5)49-51(43-2)44-3/h28,30,32,34H,6-17,19-21,23-27,29,36H2,1-5H3,(H2,37,38)(H,39,42)/b31-28-/t32-,34?,52?,53?/m0/s1
InChIKeyOPUTVXZMRCOWMO-AYCPNFANSA-N
XLogP7.46
TPSA187.65 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds33
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500809.86
LogP ≤ 57.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [[(2S)-5-[[(Z)-7-(16-aminohexadecanoylamino)-2-(N'-methylcarbamimidoyl)hept-1-en-3-ynyl]-formylamino]oxolan-2-yl]methoxy-methoxyphosphanyl] dimethoxyphosphanyl methyl phosphite with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-amino-N-(cyclohexylmethyl)hexanamide
CID 43371592
6-amino-N-(7-aminoheptyl)hexanamide
CID 56980494
N,N'-bis(12-aminododecyl)octanediamide
CID 58602052
7-amino-N-(3-methoxypropyl)heptanamide
CID 43153320
6-amino-N-[3-[cyclohexyl(methyl)amino]propyl]hexanamide
CID 60981769
7-amino-N-[3-(oxolan-2-ylmethoxy)propyl]heptanamide
CID 61274559
6-amino-N-(cyclopropylmethyl)hexanamide
CID 24707919
7-amino-N-(cyclopropylmethyl)heptanamide
CID 24705524
13-amino-N-(6-aminohexyl)-6-oxotridecanamide
CID 157314658
6-amino-N-(5-amino-5-oxopentyl)hexanamide
CID 106235898
N-(3-aminopropyl)-4-cyclopentylbutanamide
CID 119409090
7-amino-N-(3-methylsulfonylpropyl)heptanamide
CID 54904867

Frequently Asked Questions

What is the IUPAC name of [[(2S)-5-[[(Z)-7-(16-aminohexadecanoylamino)-2-(N'-methylcarbamimidoyl)hept-1-en-3-ynyl]-formylamino]oxolan-2-yl]methoxy-methoxyphosphanyl] dimethoxyphosphanyl methyl phosphite?
The IUPAC name of [[(2S)-5-[[(Z)-7-(16-aminohexadecanoylamino)-2-(N'-methylcarbamimidoyl)hept-1-en-3-ynyl]-formylamino]oxolan-2-yl]methoxy-methoxyphosphanyl] dimethoxyphosphanyl methyl phosphite (CID 129232277) is [[(2S)-5-[[(Z)-7-(16-aminohexadecanoylamino)-2-(N'-methylcarbamimidoyl)hept-1-en-3-ynyl]-formylamino]oxolan-2-yl]methoxy-methoxyphosphanyl] dimethoxyphosphanyl methyl phosphite.
What is the SMILES notation for [[(2S)-5-[[(Z)-7-(16-aminohexadecanoylamino)-2-(N'-methylcarbamimidoyl)hept-1-en-3-ynyl]-formylamino]oxolan-2-yl]methoxy-methoxyphosphanyl] dimethoxyphosphanyl methyl phosphite?
The canonical SMILES for [[(2S)-5-[[(Z)-7-(16-aminohexadecanoylamino)-2-(N'-methylcarbamimidoyl)hept-1-en-3-ynyl]-formylamino]oxolan-2-yl]methoxy-methoxyphosphanyl] dimethoxyphosphanyl methyl phosphite is C/N=C(N)/C(C#CCCCNC(=O)CCCCCCCCCCCCCCCN)=C\N(C=O)C1CC[C@@H](COP(OC)OP(OC)OP(OC)OC)O1.
What is the InChIKey of [[(2S)-5-[[(Z)-7-(16-aminohexadecanoylamino)-2-(N'-methylcarbamimidoyl)hept-1-en-3-ynyl]-formylamino]oxolan-2-yl]methoxy-methoxyphosphanyl] dimethoxyphosphanyl methyl phosphite?
The InChIKey is OPUTVXZMRCOWMO-AYCPNFANSA-N. The full InChI is InChI=1S/C35H66N5O10P3/c1-38-35(37)31(22-18-17-21-27-39-33(42)23-19-15-13-11-9-7-6-8-10-12-14-16-20-26-36)28-40(30-41)34-25-24-32(48-34)29-47-52(45-4)50-53(46-5)49-51(43-2)44-3/h28,30,32,34H,6-17,19-21,23-27,29,36H2,1-5H3,(H2,37,38)(H,39,42)/b31-28-/t32-,34?,52?,53?/m0/s1.
What are the key properties of [[(2S)-5-[[(Z)-7-(16-aminohexadecanoylamino)-2-(N'-methylcarbamimidoyl)hept-1-en-3-ynyl]-formylamino]oxolan-2-yl]methoxy-methoxyphosphanyl] dimethoxyphosphanyl methyl phosphite?
[[(2S)-5-[[(Z)-7-(16-aminohexadecanoylamino)-2-(N'-methylcarbamimidoyl)hept-1-en-3-ynyl]-formylamino]oxolan-2-yl]methoxy-methoxyphosphanyl] dimethoxyphosphanyl methyl phosphite has a molecular weight of 809.86 g/mol, XLogP of 7.46, 33 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S)-5-[[(Z)-7-(16-aminohexadecanoylamino)-2-(N'-methylcarbamimidoyl)hept-1-en-3-ynyl]-formylamino]oxolan-2-yl]methoxy-methoxyphosphanyl] dimethoxyphosphanyl methyl phosphite is sourced from PubChem (CID 129232277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).