N-[4-[2-[bis[2-oxo-2-(2-propoxyethylamino)ethyl]amino]-3-oxo-3-(2-propoxyethylamino)propyl]phenyl]-4-[oxido(propan-2-yl)phosphinothioyl]oxycyclohexane-1-carboxamide;methane

C39H69N5O9PS- — CID 159170597

IUPACN-[4-[2-[bis[2-oxo-2-(2-propoxyethylamino)ethyl]amino]-3-oxo-3-(2-propoxyethylamino)propyl]phenyl]-4-[oxido(propan-2-yl)phosphinothioyl]oxycyclohexane-1-carboxamide;methane
SMILESC.CCCOCCNC(=O)CN(CC(=O)NCCOCCC)C(Cc1ccc(NC(=O)C2CCC(OP([O-])(=S)C(C)C)CC2)cc1)C(=O)NCCOCCC
InChIInChI=1S/C38H66N5O9PS.CH4/c1-6-20-49-23-17-39-35(44)27-43(28-36(45)40-18-24-50-21-7-2)34(38(47)41-19-25-51-22-8-3)26-30-9-13-32(14-10-30)42-37(46)31-11-15-33(16-12-31)52-53(48,54)29(4)5;/h9-10,13-14,29,31,33-34H,6-8,11-12,15-28H2,1-5H3,(H,39,44)(H,40,45)(H,41,47)(H,42,46)(H,48,54);1H4/p-1
InChIKeyKLQGIRQRYOPREJ-UHFFFAOYSA-M
MW815.05 g/mol
LogP3.76
Rot. Bonds28

About N-[4-[2-[bis[2-oxo-2-(2-propoxyethylamino)ethyl]amino]-3-oxo-3-(2-propoxyethylamino)propyl]phenyl]-4-[oxido(propan-2-yl)phosphinothioyl]oxycyclohexane-1-carboxamide;methane

N-[4-[2-[bis[2-oxo-2-(2-propoxyethylamino)ethyl]amino]-3-oxo-3-(2-propoxyethylamino)propyl]phenyl]-4-[oxido(propan-2-yl)phosphinothioyl]oxycyclohexane-1-carboxamide;methane (PubChem CID 159170597) has the molecular formula C39H69N5O9PS- and a molecular weight of 815.05 g/mol. Its IUPAC name is N-[4-[2-[bis[2-oxo-2-(2-propoxyethylamino)ethyl]amino]-3-oxo-3-(2-propoxyethylamino)propyl]phenyl]-4-[oxido(propan-2-yl)phosphinothioyl]oxycyclohexane-1-carboxamide;methane.

Molecular Properties

Compound NameN-[4-[2-[bis[2-oxo-2-(2-propoxyethylamino)ethyl]amino]-3-oxo-3-(2-propoxyethylamino)propyl]phenyl]-4-[oxido(propan-2-yl)phosphinothioyl]oxycyclohexane-1-carboxamide;methane
PubChem CID159170597
Molecular FormulaC39H69N5O9PS-
Molecular Weight815.05 g/mol
Exact Mass814.46
IUPAC NameN-[4-[2-[bis[2-oxo-2-(2-propoxyethylamino)ethyl]amino]-3-oxo-3-(2-propoxyethylamino)propyl]phenyl]-4-[oxido(propan-2-yl)phosphinothioyl]oxycyclohexane-1-carboxamide;methane
SMILESC.CCCOCCNC(=O)CN(CC(=O)NCCOCCC)C(Cc1ccc(NC(=O)C2CCC(OP([O-])(=S)C(C)C)CC2)cc1)C(=O)NCCOCCC
InChIInChI=1S/C38H66N5O9PS.CH4/c1-6-20-49-23-17-39-35(44)27-43(28-36(45)40-18-24-50-21-7-2)34(38(47)41-19-25-51-22-8-3)26-30-9-13-32(14-10-30)42-37(46)31-11-15-33(16-12-31)52-53(48,54)29(4)5;/h9-10,13-14,29,31,33-34H,6-8,11-12,15-28H2,1-5H3,(H,39,44)(H,40,45)(H,41,47)(H,42,46)(H,48,54);1H4/p-1
InChIKeyKLQGIRQRYOPREJ-UHFFFAOYSA-M
XLogP3.76
TPSA179.62 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds28
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.05
LogP ≤ 53.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[4-[2-[bis[2-oxo-2-(2-propoxyethylamino)ethyl]amino]-3-oxo-3-(2-propoxyethylamino)propyl]phenyl]-4-[oxido(propan-2-yl)phosphinothioyl]oxycyclohexane-1-carboxamide;methane with MolForge

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Related Compounds

[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
[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
[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-[(2R)-3-[2-(2-acetyloxyethoxy)ethylamino]-2-[bis[2-[2-(2-acetyloxyethoxy)ethylamino]-2-oxoethyl]amino]-3-oxopropyl]phenyl]methylcarbamoyl]cyclohexyl]oxy-methylphosphinic acid
CID 130340547
[4-[3-[2-(2-aminooxyethoxy)ethylamino]-2-[bis[2-[2-(2-aminooxyethoxy)ethylamino]-2-oxoethyl]amino]-3-oxopropyl]phenoxy]-ethylphosphinic acid
CID 166980177
N-[4-[2-(2-methoxyethylamino)-2-oxoethyl]phenyl]cyclobutanecarboxamide
CID 39231121
tert-butyl-[4-[2-[[2-[4-(2-methoxyethoxy)butylamino]-2-oxoethyl]-[2-[2-(2-methoxyethoxy)ethylamino]-2-oxoethyl]amino]-3-[2-(2-methoxyethoxy)ethylamino]-3-oxopropyl]phenoxy]phosphinic acid
CID 159633456
N-[2-(2-aminooxyethoxy)ethyl]-2-[bis[2-[2-(2-aminooxyethoxy)ethylamino]-2-oxoethyl]amino]-3-[4-[tert-butyl(methoxy)phosphoryl]oxyphenyl]propanamide
CID 166686747
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-3-[4-[[2-[2-[2-(propanoylamino)ethoxy]ethoxy]acetyl]amino]phenyl]propyl]amino]acetic acid;methane
CID 163477255
N-[4-[2-(2-methylpropylamino)propyl]phenyl]cyclopropanecarboxamide
CID 82262388

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[bis[2-oxo-2-(2-propoxyethylamino)ethyl]amino]-3-oxo-3-(2-propoxyethylamino)propyl]phenyl]-4-[oxido(propan-2-yl)phosphinothioyl]oxycyclohexane-1-carboxamide;methane?
The IUPAC name of N-[4-[2-[bis[2-oxo-2-(2-propoxyethylamino)ethyl]amino]-3-oxo-3-(2-propoxyethylamino)propyl]phenyl]-4-[oxido(propan-2-yl)phosphinothioyl]oxycyclohexane-1-carboxamide;methane (CID 159170597) is N-[4-[2-[bis[2-oxo-2-(2-propoxyethylamino)ethyl]amino]-3-oxo-3-(2-propoxyethylamino)propyl]phenyl]-4-[oxido(propan-2-yl)phosphinothioyl]oxycyclohexane-1-carboxamide;methane.
What is the SMILES notation for N-[4-[2-[bis[2-oxo-2-(2-propoxyethylamino)ethyl]amino]-3-oxo-3-(2-propoxyethylamino)propyl]phenyl]-4-[oxido(propan-2-yl)phosphinothioyl]oxycyclohexane-1-carboxamide;methane?
The canonical SMILES for N-[4-[2-[bis[2-oxo-2-(2-propoxyethylamino)ethyl]amino]-3-oxo-3-(2-propoxyethylamino)propyl]phenyl]-4-[oxido(propan-2-yl)phosphinothioyl]oxycyclohexane-1-carboxamide;methane is C.CCCOCCNC(=O)CN(CC(=O)NCCOCCC)C(Cc1ccc(NC(=O)C2CCC(OP([O-])(=S)C(C)C)CC2)cc1)C(=O)NCCOCCC.
What is the InChIKey of N-[4-[2-[bis[2-oxo-2-(2-propoxyethylamino)ethyl]amino]-3-oxo-3-(2-propoxyethylamino)propyl]phenyl]-4-[oxido(propan-2-yl)phosphinothioyl]oxycyclohexane-1-carboxamide;methane?
The InChIKey is KLQGIRQRYOPREJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C38H66N5O9PS.CH4/c1-6-20-49-23-17-39-35(44)27-43(28-36(45)40-18-24-50-21-7-2)34(38(47)41-19-25-51-22-8-3)26-30-9-13-32(14-10-30)42-37(46)31-11-15-33(16-12-31)52-53(48,54)29(4)5;/h9-10,13-14,29,31,33-34H,6-8,11-12,15-28H2,1-5H3,(H,39,44)(H,40,45)(H,41,47)(H,42,46)(H,48,54);1H4/p-1.
What are the key properties of N-[4-[2-[bis[2-oxo-2-(2-propoxyethylamino)ethyl]amino]-3-oxo-3-(2-propoxyethylamino)propyl]phenyl]-4-[oxido(propan-2-yl)phosphinothioyl]oxycyclohexane-1-carboxamide;methane?
N-[4-[2-[bis[2-oxo-2-(2-propoxyethylamino)ethyl]amino]-3-oxo-3-(2-propoxyethylamino)propyl]phenyl]-4-[oxido(propan-2-yl)phosphinothioyl]oxycyclohexane-1-carboxamide;methane has a molecular weight of 815.05 g/mol, XLogP of 3.76, 28 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[bis[2-oxo-2-(2-propoxyethylamino)ethyl]amino]-3-oxo-3-(2-propoxyethylamino)propyl]phenyl]-4-[oxido(propan-2-yl)phosphinothioyl]oxycyclohexane-1-carboxamide;methane is sourced from PubChem (CID 159170597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).