3-[2-[bis[2-hydroxy-3-(hydroxymethylamino)-3-oxopropyl]amino]ethyl-[2-hydroxy-3-(hydroxymethylamino)-3-oxopropyl]amino]-2-hydroxy-N-(hydroxymethyl)propanamide

C18H36N6O12 — CID 165341281

IUPAC3-[2-[bis[2-hydroxy-3-(hydroxymethylamino)-3-oxopropyl]amino]ethyl-[2-hydroxy-3-(hydroxymethylamino)-3-oxopropyl]amino]-2-hydroxy-N-(hydroxymethyl)propanamide
SMILESO=C(NCO)C(O)CN(CCN(CC(O)C(=O)NCO)CC(O)C(=O)NCO)CC(O)C(=O)NCO
InChIInChI=1S/C18H36N6O12/c25-7-19-15(33)11(29)3-23(4-12(30)16(34)20-8-26)1-2-24(5-13(31)17(35)21-9-27)6-14(32)18(36)22-10-28/h11-14,25-32H,1-10H2,(H,19,33)(H,20,34)(H,21,35)(H,22,36)
InChIKeyWCRNULQQWWIFGB-UHFFFAOYSA-N
MW528.52 g/mol
LogP-8.70
Rot. Bonds19

About 3-[2-[bis[2-hydroxy-3-(hydroxymethylamino)-3-oxopropyl]amino]ethyl-[2-hydroxy-3-(hydroxymethylamino)-3-oxopropyl]amino]-2-hydroxy-N-(hydroxymethyl)propanamide

3-[2-[bis[2-hydroxy-3-(hydroxymethylamino)-3-oxopropyl]amino]ethyl-[2-hydroxy-3-(hydroxymethylamino)-3-oxopropyl]amino]-2-hydroxy-N-(hydroxymethyl)propanamide (PubChem CID 165341281) has the molecular formula C18H36N6O12 and a molecular weight of 528.52 g/mol. Its IUPAC name is 3-[2-[bis[2-hydroxy-3-(hydroxymethylamino)-3-oxopropyl]amino]ethyl-[2-hydroxy-3-(hydroxymethylamino)-3-oxopropyl]amino]-2-hydroxy-N-(hydroxymethyl)propanamide.

Molecular Properties

Compound Name3-[2-[bis[2-hydroxy-3-(hydroxymethylamino)-3-oxopropyl]amino]ethyl-[2-hydroxy-3-(hydroxymethylamino)-3-oxopropyl]amino]-2-hydroxy-N-(hydroxymethyl)propanamide
PubChem CID165341281
Molecular FormulaC18H36N6O12
Molecular Weight528.52 g/mol
Exact Mass528.24
IUPAC Name3-[2-[bis[2-hydroxy-3-(hydroxymethylamino)-3-oxopropyl]amino]ethyl-[2-hydroxy-3-(hydroxymethylamino)-3-oxopropyl]amino]-2-hydroxy-N-(hydroxymethyl)propanamide
SMILESO=C(NCO)C(O)CN(CCN(CC(O)C(=O)NCO)CC(O)C(=O)NCO)CC(O)C(=O)NCO
InChIInChI=1S/C18H36N6O12/c25-7-19-15(33)11(29)3-23(4-12(30)16(34)20-8-26)1-2-24(5-13(31)17(35)21-9-27)6-14(32)18(36)22-10-28/h11-14,25-32H,1-10H2,(H,19,33)(H,20,34)(H,21,35)(H,22,36)
InChIKeyWCRNULQQWWIFGB-UHFFFAOYSA-N
XLogP-8.70
TPSA284.72 Ų
H-Bond Donors12
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500528.52
LogP ≤ 5-8.70
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2,3-dihydroxy-N,N'-bis(hydroxymethyl)butanediamide
CID 5088002
3-[3-[bis(2-hydroxyethyl)amino]propyl-[3-(dodecylamino)-2-hydroxy-3-oxopropyl]amino]-N-dodecyl-2-hydroxypropanamide
CID 177295772
3-[3-[bis[3-(decylamino)-2-hydroxy-3-oxopropyl]amino]propyl-(2-hydroxyethyl)amino]-N-decyl-2-hydroxypropanamide
CID 177295729
3-[3-[3-[bis[3-(dodecylamino)-2-hydroxy-3-oxopropyl]amino]propyl-(2-hydroxyethyl)amino]propyl-[3-(dodecylamino)-2-hydroxy-3-oxopropyl]amino]-N-dodecyl-2-hydroxypropanamide
CID 176644700
3-[3-[3-[bis[3-(dodecylamino)-2-hydroxy-3-oxopropyl]amino]propyl-(2,3-dihydroxypropyl)amino]propyl-[3-(dodecylamino)-2-hydroxy-3-oxopropyl]amino]-N-dodecyl-2-hydroxypropanamide
CID 176644819
2-(dimethylamino)-N-(hydroxymethyl)propanamide
CID 13328120
3-[3-[4-[3-[bis[3-(decylamino)-2-hydroxy-3-oxopropyl]amino]propyl]piperazin-1-yl]propyl-[3-(decylamino)-2-hydroxy-3-oxopropyl]amino]-N-decyl-2-hydroxypropanamide
CID 176741157
2,2-dichloro-N-(hydroxymethyl)acetamide
CID 12832764
pentadecan-8-yl 4-[[3-[3-[bis[2-hydroxy-3-oxo-3-[(4-oxo-4-pentadecan-8-yloxybutyl)amino]propyl]amino]propyl-(2-hydroxyethyl)amino]-2-hydroxypropanoyl]amino]butanoate
CID 177295731
2,3-dihydroxy-N-prop-2-enylpropanamide
CID 87997467
2-[2-[carboxymethyl-[2-(hydroxymethylamino)-2-oxoethyl]amino]ethyl-[2-(hydroxymethylamino)-2-oxoethyl]amino]acetic acid
CID 71343143
2-hydroxy-N-(2-hydroxyethyl)butanamide
CID 86250603

Frequently Asked Questions

What is the IUPAC name of 3-[2-[bis[2-hydroxy-3-(hydroxymethylamino)-3-oxopropyl]amino]ethyl-[2-hydroxy-3-(hydroxymethylamino)-3-oxopropyl]amino]-2-hydroxy-N-(hydroxymethyl)propanamide?
The IUPAC name of 3-[2-[bis[2-hydroxy-3-(hydroxymethylamino)-3-oxopropyl]amino]ethyl-[2-hydroxy-3-(hydroxymethylamino)-3-oxopropyl]amino]-2-hydroxy-N-(hydroxymethyl)propanamide (CID 165341281) is 3-[2-[bis[2-hydroxy-3-(hydroxymethylamino)-3-oxopropyl]amino]ethyl-[2-hydroxy-3-(hydroxymethylamino)-3-oxopropyl]amino]-2-hydroxy-N-(hydroxymethyl)propanamide.
What is the SMILES notation for 3-[2-[bis[2-hydroxy-3-(hydroxymethylamino)-3-oxopropyl]amino]ethyl-[2-hydroxy-3-(hydroxymethylamino)-3-oxopropyl]amino]-2-hydroxy-N-(hydroxymethyl)propanamide?
The canonical SMILES for 3-[2-[bis[2-hydroxy-3-(hydroxymethylamino)-3-oxopropyl]amino]ethyl-[2-hydroxy-3-(hydroxymethylamino)-3-oxopropyl]amino]-2-hydroxy-N-(hydroxymethyl)propanamide is O=C(NCO)C(O)CN(CCN(CC(O)C(=O)NCO)CC(O)C(=O)NCO)CC(O)C(=O)NCO.
What is the InChIKey of 3-[2-[bis[2-hydroxy-3-(hydroxymethylamino)-3-oxopropyl]amino]ethyl-[2-hydroxy-3-(hydroxymethylamino)-3-oxopropyl]amino]-2-hydroxy-N-(hydroxymethyl)propanamide?
The InChIKey is WCRNULQQWWIFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N6O12/c25-7-19-15(33)11(29)3-23(4-12(30)16(34)20-8-26)1-2-24(5-13(31)17(35)21-9-27)6-14(32)18(36)22-10-28/h11-14,25-32H,1-10H2,(H,19,33)(H,20,34)(H,21,35)(H,22,36).
What are the key properties of 3-[2-[bis[2-hydroxy-3-(hydroxymethylamino)-3-oxopropyl]amino]ethyl-[2-hydroxy-3-(hydroxymethylamino)-3-oxopropyl]amino]-2-hydroxy-N-(hydroxymethyl)propanamide?
3-[2-[bis[2-hydroxy-3-(hydroxymethylamino)-3-oxopropyl]amino]ethyl-[2-hydroxy-3-(hydroxymethylamino)-3-oxopropyl]amino]-2-hydroxy-N-(hydroxymethyl)propanamide has a molecular weight of 528.52 g/mol, XLogP of -8.70, 19 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[bis[2-hydroxy-3-(hydroxymethylamino)-3-oxopropyl]amino]ethyl-[2-hydroxy-3-(hydroxymethylamino)-3-oxopropyl]amino]-2-hydroxy-N-(hydroxymethyl)propanamide is sourced from PubChem (CID 165341281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).