4-[5-[oxido(propan-2-yl)phosphinothioyl]oxypentanoylamino]-4-[3-oxo-3-(prop-2-ynylamino)propyl]-N,N'-bis(prop-2-ynyl)heptanediamide

C27H40N4O6PS- — CID 155617879

IUPAC4-[5-[oxido(propan-2-yl)phosphinothioyl]oxypentanoylamino]-4-[3-oxo-3-(prop-2-ynylamino)propyl]-N,N'-bis(prop-2-ynyl)heptanediamide
SMILESC#CCNC(=O)CCC(CCC(=O)NCC#C)(CCC(=O)NCC#C)NC(=O)CCCCOP([O-])(=S)C(C)C
InChIInChI=1S/C27H41N4O6PS/c1-6-18-28-23(32)12-15-27(16-13-24(33)29-19-7-2,17-14-25(34)30-20-8-3)31-26(35)11-9-10-21-37-38(36,39)22(4)5/h1-3,22H,9-21H2,4-5H3,(H,28,32)(H,29,33)(H,30,34)(H,31,35)(H,36,39)/p-1
InChIKeyNNWWDZRDIVMWCX-UHFFFAOYSA-M
MW579.68 g/mol
LogP0.70
Rot. Bonds20

About 4-[5-[oxido(propan-2-yl)phosphinothioyl]oxypentanoylamino]-4-[3-oxo-3-(prop-2-ynylamino)propyl]-N,N'-bis(prop-2-ynyl)heptanediamide

4-[5-[oxido(propan-2-yl)phosphinothioyl]oxypentanoylamino]-4-[3-oxo-3-(prop-2-ynylamino)propyl]-N,N'-bis(prop-2-ynyl)heptanediamide (PubChem CID 155617879) has the molecular formula C27H40N4O6PS- and a molecular weight of 579.68 g/mol. Its IUPAC name is 4-[5-[oxido(propan-2-yl)phosphinothioyl]oxypentanoylamino]-4-[3-oxo-3-(prop-2-ynylamino)propyl]-N,N'-bis(prop-2-ynyl)heptanediamide.

Molecular Properties

Compound Name4-[5-[oxido(propan-2-yl)phosphinothioyl]oxypentanoylamino]-4-[3-oxo-3-(prop-2-ynylamino)propyl]-N,N'-bis(prop-2-ynyl)heptanediamide
PubChem CID155617879
Molecular FormulaC27H40N4O6PS-
Molecular Weight579.68 g/mol
Exact Mass579.24
IUPAC Name4-[5-[oxido(propan-2-yl)phosphinothioyl]oxypentanoylamino]-4-[3-oxo-3-(prop-2-ynylamino)propyl]-N,N'-bis(prop-2-ynyl)heptanediamide
SMILESC#CCNC(=O)CCC(CCC(=O)NCC#C)(CCC(=O)NCC#C)NC(=O)CCCCOP([O-])(=S)C(C)C
InChIInChI=1S/C27H41N4O6PS/c1-6-18-28-23(32)12-15-27(16-13-24(33)29-19-7-2,17-14-25(34)30-20-8-3)31-26(35)11-9-10-21-37-38(36,39)22(4)5/h1-3,22H,9-21H2,4-5H3,(H,28,32)(H,29,33)(H,30,34)(H,31,35)(H,36,39)/p-1
InChIKeyNNWWDZRDIVMWCX-UHFFFAOYSA-M
XLogP0.70
TPSA148.69 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.68
LogP ≤ 50.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[5-[hydroxy(propan-2-yl)phosphinothioyl]oxypentanoylamino]-4-[3-oxo-3-(prop-2-ynylamino)propyl]-N,N'-bis(prop-2-ynyl)heptanediamide
CID 155136303
4-[5-[tert-butyl(oxido)phosphinothioyl]oxypentanoylamino]-4-[3-oxo-6-(2-prop-2-ynoxyethoxy)hexyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide
CID 161346852
[5-[[1,7-dioxo-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-1,7-bis[2-(2-prop-2-ynoxyethoxy)ethylamino]heptan-4-yl]amino]-5-oxopentoxy]-methylphosphinic acid
CID 142583423
methyl-[6-oxo-6-(prop-2-ynylamino)hexoxy]phosphinic acid
CID 122427742
4-[5-[tert-butyl(methylsulfanyl)phosphoryl]oxypentanoylamino]-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide
CID 155330901
6-oxo-6-(prop-2-ynylamino)hexanoic acid
CID 43529221
N-prop-2-ynyl-11-sulfanylundecanamide
CID 102527200
methyl 5-[[1,7-dioxo-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-1,7-bis[2-(2-prop-2-ynoxyethoxy)ethylamino]heptan-4-yl]amino]-5-oxopentanoate
CID 139430572
ethane;7-(3-methoxy-3-methylbutoxy)-N-prop-2-ynyloctanamide
CID 143768089
N,N'-bis(prop-2-ynyl)octadec-9-enediamide
CID 90949780
N-hexadecyl-6-[oxido(propan-2-yloxy)phosphinothioyl]oxyhexanamide
CID 177289165
4-amino-N-prop-2-ynylbutanamide
CID 24695167

Frequently Asked Questions

What is the IUPAC name of 4-[5-[oxido(propan-2-yl)phosphinothioyl]oxypentanoylamino]-4-[3-oxo-3-(prop-2-ynylamino)propyl]-N,N'-bis(prop-2-ynyl)heptanediamide?
The IUPAC name of 4-[5-[oxido(propan-2-yl)phosphinothioyl]oxypentanoylamino]-4-[3-oxo-3-(prop-2-ynylamino)propyl]-N,N'-bis(prop-2-ynyl)heptanediamide (CID 155617879) is 4-[5-[oxido(propan-2-yl)phosphinothioyl]oxypentanoylamino]-4-[3-oxo-3-(prop-2-ynylamino)propyl]-N,N'-bis(prop-2-ynyl)heptanediamide.
What is the SMILES notation for 4-[5-[oxido(propan-2-yl)phosphinothioyl]oxypentanoylamino]-4-[3-oxo-3-(prop-2-ynylamino)propyl]-N,N'-bis(prop-2-ynyl)heptanediamide?
The canonical SMILES for 4-[5-[oxido(propan-2-yl)phosphinothioyl]oxypentanoylamino]-4-[3-oxo-3-(prop-2-ynylamino)propyl]-N,N'-bis(prop-2-ynyl)heptanediamide is C#CCNC(=O)CCC(CCC(=O)NCC#C)(CCC(=O)NCC#C)NC(=O)CCCCOP([O-])(=S)C(C)C.
What is the InChIKey of 4-[5-[oxido(propan-2-yl)phosphinothioyl]oxypentanoylamino]-4-[3-oxo-3-(prop-2-ynylamino)propyl]-N,N'-bis(prop-2-ynyl)heptanediamide?
The InChIKey is NNWWDZRDIVMWCX-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H41N4O6PS/c1-6-18-28-23(32)12-15-27(16-13-24(33)29-19-7-2,17-14-25(34)30-20-8-3)31-26(35)11-9-10-21-37-38(36,39)22(4)5/h1-3,22H,9-21H2,4-5H3,(H,28,32)(H,29,33)(H,30,34)(H,31,35)(H,36,39)/p-1.
What are the key properties of 4-[5-[oxido(propan-2-yl)phosphinothioyl]oxypentanoylamino]-4-[3-oxo-3-(prop-2-ynylamino)propyl]-N,N'-bis(prop-2-ynyl)heptanediamide?
4-[5-[oxido(propan-2-yl)phosphinothioyl]oxypentanoylamino]-4-[3-oxo-3-(prop-2-ynylamino)propyl]-N,N'-bis(prop-2-ynyl)heptanediamide has a molecular weight of 579.68 g/mol, XLogP of 0.70, 20 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[oxido(propan-2-yl)phosphinothioyl]oxypentanoylamino]-4-[3-oxo-3-(prop-2-ynylamino)propyl]-N,N'-bis(prop-2-ynyl)heptanediamide is sourced from PubChem (CID 155617879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).