3-(1,3-benzodioxol-5-yl)-1-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-10-(propan-2-ylcarbamoylamino)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea

C28H37N5O7 — CID 44500065

IUPAC3-(1,3-benzodioxol-5-yl)-1-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-10-(propan-2-ylcarbamoylamino)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea
SMILESCC(C)NC(=O)Nc1cccc2c1O[C@H](CN(C)C(=O)Nc1ccc3c(c1)OCO3)[C@@H](C)CN([C@@H](C)CO)C2=O
InChIInChI=1S/C28H37N5O7/c1-16(2)29-27(36)31-21-8-6-7-20-25(21)40-24(17(3)12-33(26(20)35)18(4)14-34)13-32(5)28(37)30-19-9-10-22-23(11-19)39-15-38-22/h6-11,16-18,24,34H,12-15H2,1-5H3,(H,30,37)(H2,29,31,36)/t17-,18-,24+/m0/s1
InChIKeyUGWYHUMMXSJLSL-LLJLJFOGSA-N
MW555.63 g/mol
LogP3.33
Rot. Bonds7

About 3-(1,3-benzodioxol-5-yl)-1-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-10-(propan-2-ylcarbamoylamino)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea

3-(1,3-benzodioxol-5-yl)-1-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-10-(propan-2-ylcarbamoylamino)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea (PubChem CID 44500065) has the molecular formula C28H37N5O7 and a molecular weight of 555.63 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-10-(propan-2-ylcarbamoylamino)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-1-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-10-(propan-2-ylcarbamoylamino)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea
PubChem CID44500065
Molecular FormulaC28H37N5O7
Molecular Weight555.63 g/mol
Exact Mass555.27
IUPAC Name3-(1,3-benzodioxol-5-yl)-1-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-10-(propan-2-ylcarbamoylamino)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea
SMILESCC(C)NC(=O)Nc1cccc2c1O[C@H](CN(C)C(=O)Nc1ccc3c(c1)OCO3)[C@@H](C)CN([C@@H](C)CO)C2=O
InChIInChI=1S/C28H37N5O7/c1-16(2)29-27(36)31-21-8-6-7-20-25(21)40-24(17(3)12-33(26(20)35)18(4)14-34)13-32(5)28(37)30-19-9-10-22-23(11-19)39-15-38-22/h6-11,16-18,24,34H,12-15H2,1-5H3,(H,30,37)(H2,29,31,36)/t17-,18-,24+/m0/s1
InChIKeyUGWYHUMMXSJLSL-LLJLJFOGSA-N
XLogP3.33
TPSA141.70 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.63
LogP ≤ 53.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 3-(1,3-benzodioxol-5-yl)-1-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-10-(propan-2-ylcarbamoylamino)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea with MolForge

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Related Compounds

N-(2-aminophenyl)-N'-[(2R,3S)-2-[[1,3-benzodioxol-5-ylcarbamoyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]heptanediamide
CID 44506759
N-(2-aminophenyl)-N'-[(2S,3R)-2-[[1,3-benzodioxol-5-ylcarbamoyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]heptanediamide
CID 44506565
3-cyclohexyl-1-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-10-(propan-2-ylcarbamoylamino)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea
CID 134829969
3-(1,3-benzodioxol-5-yl)-1-[[(10R,11R)-13-[(2R)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-1-methylurea
CID 56835459
3-(1,3-benzodioxol-5-yl)-1-[[(3R,9S,10S)-16-(1,3-benzodioxol-5-ylcarbamoylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea
CID 44504296
3-(1,3-benzodioxol-5-yl)-1-[[(3R,9R,10R)-16-(1,3-benzodioxol-5-ylcarbamoylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea
CID 44618839
3-(1,3-benzodioxol-5-yl)-1-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-pyrimidin-5-yl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea
CID 54626107
1-[[(3R,9S,10R)-16-(1,3-benzodioxol-5-ylcarbamoylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-phenylurea
CID 54618050
1-[[(2S,3S)-9-(1,3-benzodioxol-5-ylcarbamoylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-naphthalen-1-ylurea
CID 54614311
1-[[(2R,3R)-9-(1,3-benzodioxol-5-ylcarbamoylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-phenylurea
CID 44620628
3-(1,3-benzodioxol-5-yl)-1-[[(2S,3R)-8-[2-(1-hydroxycyclopentyl)ethynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea
CID 54620409
3-(1,3-benzodioxol-5-yl)-1-[[(3R,9R,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea
CID 54614866

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-10-(propan-2-ylcarbamoylamino)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-10-(propan-2-ylcarbamoylamino)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea (CID 44500065) is 3-(1,3-benzodioxol-5-yl)-1-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-10-(propan-2-ylcarbamoylamino)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-1-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-10-(propan-2-ylcarbamoylamino)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-10-(propan-2-ylcarbamoylamino)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea is CC(C)NC(=O)Nc1cccc2c1O[C@H](CN(C)C(=O)Nc1ccc3c(c1)OCO3)[C@@H](C)CN([C@@H](C)CO)C2=O.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-1-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-10-(propan-2-ylcarbamoylamino)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea?
The InChIKey is UGWYHUMMXSJLSL-LLJLJFOGSA-N. The full InChI is InChI=1S/C28H37N5O7/c1-16(2)29-27(36)31-21-8-6-7-20-25(21)40-24(17(3)12-33(26(20)35)18(4)14-34)13-32(5)28(37)30-19-9-10-22-23(11-19)39-15-38-22/h6-11,16-18,24,34H,12-15H2,1-5H3,(H,30,37)(H2,29,31,36)/t17-,18-,24+/m0/s1.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-1-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-10-(propan-2-ylcarbamoylamino)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea?
3-(1,3-benzodioxol-5-yl)-1-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-10-(propan-2-ylcarbamoylamino)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea has a molecular weight of 555.63 g/mol, XLogP of 3.33, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-1-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-10-(propan-2-ylcarbamoylamino)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea is sourced from PubChem (CID 44500065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).