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

C20H29N3O6 — CID 40777898

IUPAC1-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]-3-phenylurea
SMILESCOC[C@H]1CCCN1C(=O)C[C@@H]1O[C@H](CNC(=O)Nc2ccccc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H29N3O6/c1-28-12-14-8-5-9-23(14)17(24)10-15-18(25)19(26)16(29-15)11-21-20(27)22-13-6-3-2-4-7-13/h2-4,6-7,14-16,18-19,25-26H,5,8-12H2,1H3,(H2,21,22,27)/t14-,15+,16-,18+,19-/m1/s1
InChIKeyNXVDPFNGSWPGLR-NZKYLMMGSA-N
MW407.47 g/mol
LogP0.32
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-phenylurea

1-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]-3-phenylurea (PubChem CID 40777898) has the molecular formula C20H29N3O6 and a molecular weight of 407.47 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-phenylurea.

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-phenylurea
PubChem CID40777898
Molecular FormulaC20H29N3O6
Molecular Weight407.47 g/mol
Exact Mass407.21
IUPAC Name1-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]-3-phenylurea
SMILESCOC[C@H]1CCCN1C(=O)C[C@@H]1O[C@H](CNC(=O)Nc2ccccc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H29N3O6/c1-28-12-14-8-5-9-23(14)17(24)10-15-18(25)19(26)16(29-15)11-21-20(27)22-13-6-3-2-4-7-13/h2-4,6-7,14-16,18-19,25-26H,5,8-12H2,1H3,(H2,21,22,27)/t14-,15+,16-,18+,19-/m1/s1
InChIKeyNXVDPFNGSWPGLR-NZKYLMMGSA-N
XLogP0.32
TPSA120.36 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 50.32
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-phenylurea with MolForge

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Related Compounds

N-benzyl-2-[(2S,3R,4S,5R)-5-[[(3-fluorophenyl)carbamoylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide
CID 25390214
1-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-(2-morpholin-4-yl-2-oxoethyl)oxolan-2-yl]methyl]-3-(3-fluorophenyl)urea
CID 25390339
2-[(2S,3R,4S,5R)-5-[[(3-fluorophenyl)carbamoylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-(2-morpholin-4-ylethyl)acetamide
CID 25390466
2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[(phenylcarbamoylamino)methyl]oxolan-2-yl]-N-propan-2-ylacetamide
CID 40777828
1-[[(2R,3S,4R,5S)-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-3-(3-fluorophenyl)urea
CID 40777869
2-[(2S,3R,4S,5R)-5-[[(3-fluorophenyl)carbamoylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 40777874
1-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]-3-(3-fluorophenyl)urea
CID 40777899
2-[(2S,3R,4S,5R)-5-[[(3-fluorophenyl)carbamoylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-phenylacetamide
CID 40777901
1-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-(3-fluorophenyl)urea
CID 40777989
1-[[(2R,3S,4R,5S)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-3-propan-2-ylurea
CID 40778182
2-ethyl-N-[[(2R,3S,4R,5S)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]butanamide
CID 40778186
N-[[(2R,3S,4R,5S)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]cyclopropanecarboxamide
CID 40778240

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-phenylurea?
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-phenylurea (CID 40777898) is 1-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]-3-phenylurea.
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-phenylurea?
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-phenylurea is COC[C@H]1CCCN1C(=O)C[C@@H]1O[C@H](CNC(=O)Nc2ccccc2)[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-phenylurea?
The InChIKey is NXVDPFNGSWPGLR-NZKYLMMGSA-N. The full InChI is InChI=1S/C20H29N3O6/c1-28-12-14-8-5-9-23(14)17(24)10-15-18(25)19(26)16(29-15)11-21-20(27)22-13-6-3-2-4-7-13/h2-4,6-7,14-16,18-19,25-26H,5,8-12H2,1H3,(H2,21,22,27)/t14-,15+,16-,18+,19-/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-phenylurea?
1-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]-3-phenylurea has a molecular weight of 407.47 g/mol, XLogP of 0.32, 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-phenylurea is sourced from PubChem (CID 40777898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).