N-[2-[2-[[5-(aminomethyl)-6-oxo-6-thiophosphorosohexyl]amino]-2-oxoethoxy]ethoxy]-3-(2,5-dioxopyrrol-1-yl)propanamide

C18H27N4O7PS — CID 59888435

IUPACN-[2-[2-[[5-(aminomethyl)-6-oxo-6-thiophosphorosohexyl]amino]-2-oxoethoxy]ethoxy]-3-(2,5-dioxopyrrol-1-yl)propanamide
SMILESNCC(CCCCNC(=O)COCCONC(=O)CCN1C(=O)C=CC1=O)C(=O)P=S
InChIInChI=1S/C18H27N4O7PS/c19-11-13(18(27)30-31)3-1-2-7-20-15(24)12-28-9-10-29-21-14(23)6-8-22-16(25)4-5-17(22)26/h4-5,13H,1-3,6-12,19H2,(H,20,24)(H,21,23)
InChIKeyPAMSKCJMFOJKGH-UHFFFAOYSA-N
MW474.48 g/mol
LogP-0.84
Rot. Bonds17

About N-[2-[2-[[5-(aminomethyl)-6-oxo-6-thiophosphorosohexyl]amino]-2-oxoethoxy]ethoxy]-3-(2,5-dioxopyrrol-1-yl)propanamide

N-[2-[2-[[5-(aminomethyl)-6-oxo-6-thiophosphorosohexyl]amino]-2-oxoethoxy]ethoxy]-3-(2,5-dioxopyrrol-1-yl)propanamide (PubChem CID 59888435) has the molecular formula C18H27N4O7PS and a molecular weight of 474.48 g/mol. Its IUPAC name is N-[2-[2-[[5-(aminomethyl)-6-oxo-6-thiophosphorosohexyl]amino]-2-oxoethoxy]ethoxy]-3-(2,5-dioxopyrrol-1-yl)propanamide.

Molecular Properties

Compound NameN-[2-[2-[[5-(aminomethyl)-6-oxo-6-thiophosphorosohexyl]amino]-2-oxoethoxy]ethoxy]-3-(2,5-dioxopyrrol-1-yl)propanamide
PubChem CID59888435
Molecular FormulaC18H27N4O7PS
Molecular Weight474.48 g/mol
Exact Mass474.13
IUPAC NameN-[2-[2-[[5-(aminomethyl)-6-oxo-6-thiophosphorosohexyl]amino]-2-oxoethoxy]ethoxy]-3-(2,5-dioxopyrrol-1-yl)propanamide
SMILESNCC(CCCCNC(=O)COCCONC(=O)CCN1C(=O)C=CC1=O)C(=O)P=S
InChIInChI=1S/C18H27N4O7PS/c19-11-13(18(27)30-31)3-1-2-7-20-15(24)12-28-9-10-29-21-14(23)6-8-22-16(25)4-5-17(22)26/h4-5,13H,1-3,6-12,19H2,(H,20,24)(H,21,23)
InChIKeyPAMSKCJMFOJKGH-UHFFFAOYSA-N
XLogP-0.84
TPSA157.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.48
LogP ≤ 5-0.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-[2-[2-(5,5-diaminopentylamino)-2-oxoethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide
CID 58932741
tert-butyl 7-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-thiophosphorosocarbonylheptanoate
CID 21135500
3-(2,5-dioxopyrrol-1-yl)-N-[(5S)-5-(methylamino)-6-oxo-6-thiophosphorosohexyl]propanamide
CID 58587498
6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]-2-(methylamino)hexanamide
CID 20710719
3-(2,5-dioxopyrrol-1-yl)-N-[(5S)-5-(methylamino)-6-oxo-6-thiophosphorosohexyl]propanamide;6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-(methylamino)hexanamide
CID 90738060
2-amino-6-[[2-[2-[5-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]hexanamide
CID 159121307
2-[[2-[2-[2-[4-(2,5-dioxopyrrol-1-yl)butylamino]-2-oxoethoxy]ethoxy]acetyl]amino]acetic acid
CID 59709152
6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-propylhexanamide
CID 70965533
3-(2,5-dioxopyrrol-1-yl)-N-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propyl]propanamide
CID 170280660
acetamide;3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[[(5S)-5-methyl-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]propanamide;3-(2,5-dioxopyrrol-1-yl)-N-[(5S)-5-methyl-6-oxohexyl]propanamide;3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-(2-oxopropoxy)ethoxy]ethyl]propanamide;[(2S)-6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]azanide;ethane;methane;1-(3-oxobutyl)pyrrole-2,5-dione
CID 159587121
3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-oxo-2-(2-oxoethylamino)ethoxy]ethoxy]ethyl]propanamide
CID 169179123
tert-butyl N-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]carbamate
CID 154776106

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[[5-(aminomethyl)-6-oxo-6-thiophosphorosohexyl]amino]-2-oxoethoxy]ethoxy]-3-(2,5-dioxopyrrol-1-yl)propanamide?
The IUPAC name of N-[2-[2-[[5-(aminomethyl)-6-oxo-6-thiophosphorosohexyl]amino]-2-oxoethoxy]ethoxy]-3-(2,5-dioxopyrrol-1-yl)propanamide (CID 59888435) is N-[2-[2-[[5-(aminomethyl)-6-oxo-6-thiophosphorosohexyl]amino]-2-oxoethoxy]ethoxy]-3-(2,5-dioxopyrrol-1-yl)propanamide.
What is the SMILES notation for N-[2-[2-[[5-(aminomethyl)-6-oxo-6-thiophosphorosohexyl]amino]-2-oxoethoxy]ethoxy]-3-(2,5-dioxopyrrol-1-yl)propanamide?
The canonical SMILES for N-[2-[2-[[5-(aminomethyl)-6-oxo-6-thiophosphorosohexyl]amino]-2-oxoethoxy]ethoxy]-3-(2,5-dioxopyrrol-1-yl)propanamide is NCC(CCCCNC(=O)COCCONC(=O)CCN1C(=O)C=CC1=O)C(=O)P=S.
What is the InChIKey of N-[2-[2-[[5-(aminomethyl)-6-oxo-6-thiophosphorosohexyl]amino]-2-oxoethoxy]ethoxy]-3-(2,5-dioxopyrrol-1-yl)propanamide?
The InChIKey is PAMSKCJMFOJKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N4O7PS/c19-11-13(18(27)30-31)3-1-2-7-20-15(24)12-28-9-10-29-21-14(23)6-8-22-16(25)4-5-17(22)26/h4-5,13H,1-3,6-12,19H2,(H,20,24)(H,21,23).
What are the key properties of N-[2-[2-[[5-(aminomethyl)-6-oxo-6-thiophosphorosohexyl]amino]-2-oxoethoxy]ethoxy]-3-(2,5-dioxopyrrol-1-yl)propanamide?
N-[2-[2-[[5-(aminomethyl)-6-oxo-6-thiophosphorosohexyl]amino]-2-oxoethoxy]ethoxy]-3-(2,5-dioxopyrrol-1-yl)propanamide has a molecular weight of 474.48 g/mol, XLogP of -0.84, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[[5-(aminomethyl)-6-oxo-6-thiophosphorosohexyl]amino]-2-oxoethoxy]ethoxy]-3-(2,5-dioxopyrrol-1-yl)propanamide is sourced from PubChem (CID 59888435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).