N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-[[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3-oxopropyl]-ethylamino]propanamide

C16H33N3O8 — CID 58472278

IUPACN-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-[[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3-oxopropyl]-ethylamino]propanamide
SMILESCCN(CCC(=O)NC(CO)(CO)CO)CCC(=O)NC(CO)(CO)CO
InChIInChI=1S/C16H33N3O8/c1-2-19(5-3-13(26)17-15(7-20,8-21)9-22)6-4-14(27)18-16(10-23,11-24)12-25/h20-25H,2-12H2,1H3,(H,17,26)(H,18,27)
InChIKeyUBMMRIFDBWHURQ-UHFFFAOYSA-N
MW395.45 g/mol
LogP-4.25
Rot. Bonds15

About N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-[[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3-oxopropyl]-ethylamino]propanamide

N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-[[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3-oxopropyl]-ethylamino]propanamide (PubChem CID 58472278) has the molecular formula C16H33N3O8 and a molecular weight of 395.45 g/mol. Its IUPAC name is N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-[[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3-oxopropyl]-ethylamino]propanamide.

Molecular Properties

Compound NameN-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-[[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3-oxopropyl]-ethylamino]propanamide
PubChem CID58472278
Molecular FormulaC16H33N3O8
Molecular Weight395.45 g/mol
Exact Mass395.23
IUPAC NameN-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-[[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3-oxopropyl]-ethylamino]propanamide
SMILESCCN(CCC(=O)NC(CO)(CO)CO)CCC(=O)NC(CO)(CO)CO
InChIInChI=1S/C16H33N3O8/c1-2-19(5-3-13(26)17-15(7-20,8-21)9-22)6-4-14(27)18-16(10-23,11-24)12-25/h20-25H,2-12H2,1H3,(H,17,26)(H,18,27)
InChIKeyUBMMRIFDBWHURQ-UHFFFAOYSA-N
XLogP-4.25
TPSA182.82 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.45
LogP ≤ 5-4.25
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-[[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3-oxopropyl]-ethylamino]propanamide?
The IUPAC name of N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-[[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3-oxopropyl]-ethylamino]propanamide (CID 58472278) is N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-[[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3-oxopropyl]-ethylamino]propanamide.
What is the SMILES notation for N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-[[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3-oxopropyl]-ethylamino]propanamide?
The canonical SMILES for N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-[[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3-oxopropyl]-ethylamino]propanamide is CCN(CCC(=O)NC(CO)(CO)CO)CCC(=O)NC(CO)(CO)CO.
What is the InChIKey of N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-[[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3-oxopropyl]-ethylamino]propanamide?
The InChIKey is UBMMRIFDBWHURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N3O8/c1-2-19(5-3-13(26)17-15(7-20,8-21)9-22)6-4-14(27)18-16(10-23,11-24)12-25/h20-25H,2-12H2,1H3,(H,17,26)(H,18,27).
What are the key properties of N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-[[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3-oxopropyl]-ethylamino]propanamide?
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-[[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3-oxopropyl]-ethylamino]propanamide has a molecular weight of 395.45 g/mol, XLogP of -4.25, 15 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-[[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3-oxopropyl]-ethylamino]propanamide is sourced from PubChem (CID 58472278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).