1-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]-3-propan-2-ylurea

C17H31N3O6 — CID 40777896

IUPAC1-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]-3-propan-2-ylurea
SMILESCOC[C@H]1CCCN1C(=O)C[C@@H]1O[C@H](CNC(=O)NC(C)C)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H31N3O6/c1-10(2)19-17(24)18-8-13-16(23)15(22)12(26-13)7-14(21)20-6-4-5-11(20)9-25-3/h10-13,15-16,22-23H,4-9H2,1-3H3,(H2,18,19,24)/t11-,12+,13-,15+,16-/m1/s1
InChIKeySQEJJTOBHJFEPP-HDNYOTOHSA-N
MW373.45 g/mol
LogP-0.79
Rot. Bonds7

About 1-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]-3-propan-2-ylurea

1-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]-3-propan-2-ylurea (PubChem CID 40777896) has the molecular formula C17H31N3O6 and a molecular weight of 373.45 g/mol. Its IUPAC name is 1-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]-3-propan-2-ylurea
PubChem CID40777896
Molecular FormulaC17H31N3O6
Molecular Weight373.45 g/mol
Exact Mass373.22
IUPAC Name1-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]-3-propan-2-ylurea
SMILESCOC[C@H]1CCCN1C(=O)C[C@@H]1O[C@H](CNC(=O)NC(C)C)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H31N3O6/c1-10(2)19-17(24)18-8-13-16(23)15(22)12(26-13)7-14(21)20-6-4-5-11(20)9-25-3/h10-13,15-16,22-23H,4-9H2,1-3H3,(H2,18,19,24)/t11-,12+,13-,15+,16-/m1/s1
InChIKeySQEJJTOBHJFEPP-HDNYOTOHSA-N
XLogP-0.79
TPSA120.36 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 5-0.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 1-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]-3-propan-2-ylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]-3-propan-2-ylurea?
The IUPAC name of 1-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]-3-propan-2-ylurea (CID 40777896) is 1-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]-3-propan-2-ylurea is COC[C@H]1CCCN1C(=O)C[C@@H]1O[C@H](CNC(=O)NC(C)C)[C@@H](O)[C@H]1O.
What is the InChIKey of 1-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]-3-propan-2-ylurea?
The InChIKey is SQEJJTOBHJFEPP-HDNYOTOHSA-N. The full InChI is InChI=1S/C17H31N3O6/c1-10(2)19-17(24)18-8-13-16(23)15(22)12(26-13)7-14(21)20-6-4-5-11(20)9-25-3/h10-13,15-16,22-23H,4-9H2,1-3H3,(H2,18,19,24)/t11-,12+,13-,15+,16-/m1/s1.
What are the key properties of 1-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]-3-propan-2-ylurea?
1-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]-3-propan-2-ylurea has a molecular weight of 373.45 g/mol, XLogP of -0.79, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]-3-propan-2-ylurea is sourced from PubChem (CID 40777896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).