1-[2-[(2S,5R,6S)-6-(hydroxymethyl)-5-(phenylcarbamoylamino)oxan-2-yl]ethyl]-3-propan-2-ylurea

C19H30N4O4 — CID 54639519

IUPAC1-[2-[(2S,5R,6S)-6-(hydroxymethyl)-5-(phenylcarbamoylamino)oxan-2-yl]ethyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NCC[C@@H]1CC[C@@H](NC(=O)Nc2ccccc2)[C@@H](CO)O1
InChIInChI=1S/C19H30N4O4/c1-13(2)21-18(25)20-11-10-15-8-9-16(17(12-24)27-15)23-19(26)22-14-6-4-3-5-7-14/h3-7,13,15-17,24H,8-12H2,1-2H3,(H2,20,21,25)(H2,22,23,26)/t15-,16+,17+/m0/s1
InChIKeyIMWIUMROKHVEKK-GVDBMIGSSA-N
MW378.47 g/mol
LogP1.81
Rot. Bonds7

About 1-[2-[(2S,5R,6S)-6-(hydroxymethyl)-5-(phenylcarbamoylamino)oxan-2-yl]ethyl]-3-propan-2-ylurea

1-[2-[(2S,5R,6S)-6-(hydroxymethyl)-5-(phenylcarbamoylamino)oxan-2-yl]ethyl]-3-propan-2-ylurea (PubChem CID 54639519) has the molecular formula C19H30N4O4 and a molecular weight of 378.47 g/mol. Its IUPAC name is 1-[2-[(2S,5R,6S)-6-(hydroxymethyl)-5-(phenylcarbamoylamino)oxan-2-yl]ethyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[2-[(2S,5R,6S)-6-(hydroxymethyl)-5-(phenylcarbamoylamino)oxan-2-yl]ethyl]-3-propan-2-ylurea
PubChem CID54639519
Molecular FormulaC19H30N4O4
Molecular Weight378.47 g/mol
Exact Mass378.23
IUPAC Name1-[2-[(2S,5R,6S)-6-(hydroxymethyl)-5-(phenylcarbamoylamino)oxan-2-yl]ethyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NCC[C@@H]1CC[C@@H](NC(=O)Nc2ccccc2)[C@@H](CO)O1
InChIInChI=1S/C19H30N4O4/c1-13(2)21-18(25)20-11-10-15-8-9-16(17(12-24)27-15)23-19(26)22-14-6-4-3-5-7-14/h3-7,13,15-17,24H,8-12H2,1-2H3,(H2,20,21,25)(H2,22,23,26)/t15-,16+,17+/m0/s1
InChIKeyIMWIUMROKHVEKK-GVDBMIGSSA-N
XLogP1.81
TPSA111.72 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 51.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Analyze 1-[2-[(2S,5R,6S)-6-(hydroxymethyl)-5-(phenylcarbamoylamino)oxan-2-yl]ethyl]-3-propan-2-ylurea with MolForge

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Related Compounds

methyl 2-[(2S,5S,6S)-5-[(3-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetate
CID 53382802
methyl 2-[(2R,5S,6S)-5-[(2-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetate
CID 53382570
1-[(2R,3R,4R,5S,6R)-2-cyclohexylsulfanyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-phenylurea
CID 46885405
methyl 2-[(2S,5R,6S)-5-[(2,5-difluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetate
CID 53382572
methyl 2-[(2S,5S,6S)-5-[(4-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetate
CID 53382617
N-[(2S,3R,6S)-6-[2-[(4-fluorophenyl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]propanamide
CID 53382746
1-[[(2R,3S,4R)-4-(cyclohexylamino)-3-hydroxyoxolan-2-yl]methyl]-3-phenylurea
CID 75367106
1-[[(2R,3S,4R)-4-(2,2-dimethylpropylamino)-3-hydroxyoxolan-2-yl]methyl]-3-phenylurea
CID 75367107
1-[[(2R,3S,4R)-4-(cyclobutylamino)-3-hydroxyoxolan-2-yl]methyl]-3-phenylurea
CID 75410016
1-[[(2R,3S,4R)-4-(dimethylamino)-3-hydroxyoxolan-2-yl]methyl]-3-phenylurea
CID 75536765
1-[[(2R,3S,4R)-3-hydroxy-4-(propan-2-ylamino)oxolan-2-yl]methyl]-3-phenylurea
CID 75536766
1-[[(2R,3S,4R)-3-hydroxy-4-(oxan-4-ylamino)oxolan-2-yl]methyl]-3-phenylurea
CID 75536767

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,5R,6S)-6-(hydroxymethyl)-5-(phenylcarbamoylamino)oxan-2-yl]ethyl]-3-propan-2-ylurea?
The IUPAC name of 1-[2-[(2S,5R,6S)-6-(hydroxymethyl)-5-(phenylcarbamoylamino)oxan-2-yl]ethyl]-3-propan-2-ylurea (CID 54639519) is 1-[2-[(2S,5R,6S)-6-(hydroxymethyl)-5-(phenylcarbamoylamino)oxan-2-yl]ethyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[2-[(2S,5R,6S)-6-(hydroxymethyl)-5-(phenylcarbamoylamino)oxan-2-yl]ethyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[2-[(2S,5R,6S)-6-(hydroxymethyl)-5-(phenylcarbamoylamino)oxan-2-yl]ethyl]-3-propan-2-ylurea is CC(C)NC(=O)NCC[C@@H]1CC[C@@H](NC(=O)Nc2ccccc2)[C@@H](CO)O1.
What is the InChIKey of 1-[2-[(2S,5R,6S)-6-(hydroxymethyl)-5-(phenylcarbamoylamino)oxan-2-yl]ethyl]-3-propan-2-ylurea?
The InChIKey is IMWIUMROKHVEKK-GVDBMIGSSA-N. The full InChI is InChI=1S/C19H30N4O4/c1-13(2)21-18(25)20-11-10-15-8-9-16(17(12-24)27-15)23-19(26)22-14-6-4-3-5-7-14/h3-7,13,15-17,24H,8-12H2,1-2H3,(H2,20,21,25)(H2,22,23,26)/t15-,16+,17+/m0/s1.
What are the key properties of 1-[2-[(2S,5R,6S)-6-(hydroxymethyl)-5-(phenylcarbamoylamino)oxan-2-yl]ethyl]-3-propan-2-ylurea?
1-[2-[(2S,5R,6S)-6-(hydroxymethyl)-5-(phenylcarbamoylamino)oxan-2-yl]ethyl]-3-propan-2-ylurea has a molecular weight of 378.47 g/mol, XLogP of 1.81, 7 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S,5R,6S)-6-(hydroxymethyl)-5-(phenylcarbamoylamino)oxan-2-yl]ethyl]-3-propan-2-ylurea is sourced from PubChem (CID 54639519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).