N-[6-[[6-[2-(2-aminooxyethoxy)ethylamino]-6-oxohexyl]amino]-5-[bis[2-[[6-[2-(2-aminooxyethoxy)ethylamino]-6-oxohexyl]amino]-2-oxoethyl]amino]-6-oxohexyl]-4-[ethyl(hydroxy)phosphinothioyl]oxycyclohexane-1-carboxamide

C49H96N11O15PS — CID 146274056

IUPACN-[6-[[6-[2-(2-aminooxyethoxy)ethylamino]-6-oxohexyl]amino]-5-[bis[2-[[6-[2-(2-aminooxyethoxy)ethylamino]-6-oxohexyl]amino]-2-oxoethyl]amino]-6-oxohexyl]-4-[ethyl(hydroxy)phosphinothioyl]oxycyclohexane-1-carboxamide
SMILESCCP(O)(=S)OC1CCC(C(=O)NCCCCC(C(=O)NCCCCCC(=O)NCCOCCON)N(CC(=O)NCCCCCC(=O)NCCOCCON)CC(=O)NCCCCCC(=O)NCCOCCON)CC1
InChIInChI=1S/C49H96N11O15PS/c1-2-76(68,77)75-41-20-18-40(19-21-41)48(66)58-25-13-9-14-42(49(67)59-24-12-5-8-17-45(63)57-28-31-71-34-37-74-52)60(38-46(64)53-22-10-3-6-15-43(61)55-26-29-69-32-35-72-50)39-47(65)54-23-11-4-7-16-44(62)56-27-30-70-33-36-73-51/h40-42H,2-39,50-52H2,1H3,(H,53,64)(H,54,65)(H,55,61)(H,56,62)(H,57,63)(H,58,66)(H,59,67)(H,68,77)
InChIKeyAPNOHSSUTFESQV-UHFFFAOYSA-N
MW1142.41 g/mol
LogP-0.06
Rot. Bonds51

About N-[6-[[6-[2-(2-aminooxyethoxy)ethylamino]-6-oxohexyl]amino]-5-[bis[2-[[6-[2-(2-aminooxyethoxy)ethylamino]-6-oxohexyl]amino]-2-oxoethyl]amino]-6-oxohexyl]-4-[ethyl(hydroxy)phosphinothioyl]oxycyclohexane-1-carboxamide

N-[6-[[6-[2-(2-aminooxyethoxy)ethylamino]-6-oxohexyl]amino]-5-[bis[2-[[6-[2-(2-aminooxyethoxy)ethylamino]-6-oxohexyl]amino]-2-oxoethyl]amino]-6-oxohexyl]-4-[ethyl(hydroxy)phosphinothioyl]oxycyclohexane-1-carboxamide (PubChem CID 146274056) has the molecular formula C49H96N11O15PS and a molecular weight of 1142.41 g/mol. Its IUPAC name is N-[6-[[6-[2-(2-aminooxyethoxy)ethylamino]-6-oxohexyl]amino]-5-[bis[2-[[6-[2-(2-aminooxyethoxy)ethylamino]-6-oxohexyl]amino]-2-oxoethyl]amino]-6-oxohexyl]-4-[ethyl(hydroxy)phosphinothioyl]oxycyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[6-[[6-[2-(2-aminooxyethoxy)ethylamino]-6-oxohexyl]amino]-5-[bis[2-[[6-[2-(2-aminooxyethoxy)ethylamino]-6-oxohexyl]amino]-2-oxoethyl]amino]-6-oxohexyl]-4-[ethyl(hydroxy)phosphinothioyl]oxycyclohexane-1-carboxamide
PubChem CID146274056
Molecular FormulaC49H96N11O15PS
Molecular Weight1142.41 g/mol
Exact Mass1141.65
IUPAC NameN-[6-[[6-[2-(2-aminooxyethoxy)ethylamino]-6-oxohexyl]amino]-5-[bis[2-[[6-[2-(2-aminooxyethoxy)ethylamino]-6-oxohexyl]amino]-2-oxoethyl]amino]-6-oxohexyl]-4-[ethyl(hydroxy)phosphinothioyl]oxycyclohexane-1-carboxamide
SMILESCCP(O)(=S)OC1CCC(C(=O)NCCCCC(C(=O)NCCCCCC(=O)NCCOCCON)N(CC(=O)NCCCCCC(=O)NCCOCCON)CC(=O)NCCCCCC(=O)NCCOCCON)CC1
InChIInChI=1S/C49H96N11O15PS/c1-2-76(68,77)75-41-20-18-40(19-21-41)48(66)58-25-13-9-14-42(49(67)59-24-12-5-8-17-45(63)57-28-31-71-34-37-74-52)60(38-46(64)53-22-10-3-6-15-43(61)55-26-29-69-32-35-72-50)39-47(65)54-23-11-4-7-16-44(62)56-27-30-70-33-36-73-51/h40-42H,2-39,50-52H2,1H3,(H,53,64)(H,54,65)(H,55,61)(H,56,62)(H,57,63)(H,58,66)(H,59,67)(H,68,77)
InChIKeyAPNOHSSUTFESQV-UHFFFAOYSA-N
XLogP-0.06
TPSA369.84 Ų
H-Bond Donors11
H-Bond Acceptors19
Rotatable Bonds51
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001142.41
LogP ≤ 5-0.06
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze N-[6-[[6-[2-(2-aminooxyethoxy)ethylamino]-6-oxohexyl]amino]-5-[bis[2-[[6-[2-(2-aminooxyethoxy)ethylamino]-6-oxohexyl]amino]-2-oxoethyl]amino]-6-oxohexyl]-4-[ethyl(hydroxy)phosphinothioyl]oxycyclohexane-1-carboxamide with MolForge

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Related Compounds

[4-[[4-[(2S)-3-[2-(2-aminooxyethoxy)ethylamino]-2-[bis[2-[2-(2-aminooxyethoxy)ethylamino]-2-oxoethyl]amino]-3-oxopropyl]phenyl]methylcarbamoyl]cyclohexyl]oxy-methylphosphinic acid
CID 126762086
[4-[[4-[(2R)-3-[2-(2-aminooxyethoxy)ethylamino]-2-[bis[2-[2-(2-aminooxyethoxy)ethylamino]-2-oxoethyl]amino]-3-oxopropyl]phenyl]methylcarbamoyl]cyclohexyl]oxy-methylphosphinic acid
CID 126761995
[4-[[4-[(2S)-3-[2-(2-methoxyethoxy)ethylamino]-2-[[2-[2-(2-methoxyethoxy)ethylamino]-2-oxoethyl]-[5-(2-methoxyethoxy)-2-oxopentyl]amino]-3-oxopropyl]phenyl]methylcarbamoyl]cyclohexyl]oxy-propan-2-ylphosphinic acid
CID 157410789
[4-[[4-[(2S)-2-[[2-[2-(2-methoxyethoxy)ethylamino]-2-oxoethyl]-[5-(2-methoxyethoxy)-2-oxopentyl]amino]-3-oxo-3-(2-propoxyethylamino)propyl]phenyl]methylcarbamoyl]cyclohexyl]oxy-propan-2-ylphosphinic acid
CID 157155246
N-[6-[[6-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-6-oxohexyl]amino]-5-[[2-[[6-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-6-oxohexyl]amino]-2-oxoethyl]-[2-[[6-[2-[1-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yloxy]ethylamino]-6-oxohexyl]amino]-2-oxoethyl]amino]-6-oxohexyl]-4-[(2-methylpropan-2-yl)oxy]cyclohexane-1-carboxamide
CID 162712403
[4-[[4-[3-[2-(2-acetyloxyethoxy)ethylamino]-2-[bis[2-[2-(2-acetyloxyethoxy)ethylamino]-2-oxoethyl]amino]-3-oxopropyl]phenyl]carbamoyl]cyclohexyl]oxy-methylphosphinic acid
CID 130340548
N-[2-(2-aminooxyethoxy)ethyl]octadecanamide
CID 87339139
[5-acetamido-6-[2-[2-[6-[[2-[[1-[[6-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-6-oxohexyl]amino]-6-[[4-[but-3-ynoxy-[di(propan-2-yl)amino]phosphanyl]oxycyclohexanecarbonyl]amino]-1-oxohexan-2-yl]-[2-[[6-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-6-oxohexyl]amino]-2-oxoethyl]amino]acetyl]amino]hexanoylamino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate
CID 134310133
[4-[3-[2-(2-aminooxyethoxy)ethylamino]-2-[bis[2-[2-(2-aminooxyethoxy)ethylamino]-2-oxoethyl]amino]-3-oxopropyl]phenoxy]-ethylphosphinic acid
CID 166980177
1-N,3-N,7-N-tris[2-(2-aminooxyethoxy)ethyl]-7-[[4-[methyl(methylsulfanyl)phosphoryl]oxycyclohexanecarbonyl]amino]-4-oxoheptane-1,3,7-tricarboxamide
CID 174337594
N,N'-bis[2-(2-aminooxyethoxy)ethyl]-2-[[5-[2-(2-aminooxyethoxy)ethylamino]-4-[3-[2-[2-[2-[2-[ethyl(hydroxy)phosphinothioyl]oxyethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoyl]amino]pentanediamide
CID 139427495
N-[(5S)-5-[bis[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]-16-oxooctadecanamide
CID 157445448

Frequently Asked Questions

What is the IUPAC name of N-[6-[[6-[2-(2-aminooxyethoxy)ethylamino]-6-oxohexyl]amino]-5-[bis[2-[[6-[2-(2-aminooxyethoxy)ethylamino]-6-oxohexyl]amino]-2-oxoethyl]amino]-6-oxohexyl]-4-[ethyl(hydroxy)phosphinothioyl]oxycyclohexane-1-carboxamide?
The IUPAC name of N-[6-[[6-[2-(2-aminooxyethoxy)ethylamino]-6-oxohexyl]amino]-5-[bis[2-[[6-[2-(2-aminooxyethoxy)ethylamino]-6-oxohexyl]amino]-2-oxoethyl]amino]-6-oxohexyl]-4-[ethyl(hydroxy)phosphinothioyl]oxycyclohexane-1-carboxamide (CID 146274056) is N-[6-[[6-[2-(2-aminooxyethoxy)ethylamino]-6-oxohexyl]amino]-5-[bis[2-[[6-[2-(2-aminooxyethoxy)ethylamino]-6-oxohexyl]amino]-2-oxoethyl]amino]-6-oxohexyl]-4-[ethyl(hydroxy)phosphinothioyl]oxycyclohexane-1-carboxamide.
What is the SMILES notation for N-[6-[[6-[2-(2-aminooxyethoxy)ethylamino]-6-oxohexyl]amino]-5-[bis[2-[[6-[2-(2-aminooxyethoxy)ethylamino]-6-oxohexyl]amino]-2-oxoethyl]amino]-6-oxohexyl]-4-[ethyl(hydroxy)phosphinothioyl]oxycyclohexane-1-carboxamide?
The canonical SMILES for N-[6-[[6-[2-(2-aminooxyethoxy)ethylamino]-6-oxohexyl]amino]-5-[bis[2-[[6-[2-(2-aminooxyethoxy)ethylamino]-6-oxohexyl]amino]-2-oxoethyl]amino]-6-oxohexyl]-4-[ethyl(hydroxy)phosphinothioyl]oxycyclohexane-1-carboxamide is CCP(O)(=S)OC1CCC(C(=O)NCCCCC(C(=O)NCCCCCC(=O)NCCOCCON)N(CC(=O)NCCCCCC(=O)NCCOCCON)CC(=O)NCCCCCC(=O)NCCOCCON)CC1.
What is the InChIKey of N-[6-[[6-[2-(2-aminooxyethoxy)ethylamino]-6-oxohexyl]amino]-5-[bis[2-[[6-[2-(2-aminooxyethoxy)ethylamino]-6-oxohexyl]amino]-2-oxoethyl]amino]-6-oxohexyl]-4-[ethyl(hydroxy)phosphinothioyl]oxycyclohexane-1-carboxamide?
The InChIKey is APNOHSSUTFESQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H96N11O15PS/c1-2-76(68,77)75-41-20-18-40(19-21-41)48(66)58-25-13-9-14-42(49(67)59-24-12-5-8-17-45(63)57-28-31-71-34-37-74-52)60(38-46(64)53-22-10-3-6-15-43(61)55-26-29-69-32-35-72-50)39-47(65)54-23-11-4-7-16-44(62)56-27-30-70-33-36-73-51/h40-42H,2-39,50-52H2,1H3,(H,53,64)(H,54,65)(H,55,61)(H,56,62)(H,57,63)(H,58,66)(H,59,67)(H,68,77).
What are the key properties of N-[6-[[6-[2-(2-aminooxyethoxy)ethylamino]-6-oxohexyl]amino]-5-[bis[2-[[6-[2-(2-aminooxyethoxy)ethylamino]-6-oxohexyl]amino]-2-oxoethyl]amino]-6-oxohexyl]-4-[ethyl(hydroxy)phosphinothioyl]oxycyclohexane-1-carboxamide?
N-[6-[[6-[2-(2-aminooxyethoxy)ethylamino]-6-oxohexyl]amino]-5-[bis[2-[[6-[2-(2-aminooxyethoxy)ethylamino]-6-oxohexyl]amino]-2-oxoethyl]amino]-6-oxohexyl]-4-[ethyl(hydroxy)phosphinothioyl]oxycyclohexane-1-carboxamide has a molecular weight of 1142.41 g/mol, XLogP of -0.06, 51 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[6-[2-(2-aminooxyethoxy)ethylamino]-6-oxohexyl]amino]-5-[bis[2-[[6-[2-(2-aminooxyethoxy)ethylamino]-6-oxohexyl]amino]-2-oxoethyl]amino]-6-oxohexyl]-4-[ethyl(hydroxy)phosphinothioyl]oxycyclohexane-1-carboxamide is sourced from PubChem (CID 146274056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).