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

C36H39N5O7 — CID 54614311

About 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

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 (PubChem CID 54614311) has the molecular formula C36H39N5O7 and a molecular weight of 653.74 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 54614311
• Molecular Formula: C36H39N5O7
• Molecular Weight: 653.74 g/mol
• Exact Mass: 653.28
• IUPAC Name: 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
• SMILES: C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2cccc3ccccc23)Oc2ccc(NC(=O)Nc3ccc4c(c3)OCO4)cc2CC1=O
• InChI: InChI=1S/C36H39N5O7/c1-22-18-41(23(2)20-42)34(43)16-25-15-26(37-35(44)38-27-12-14-31-32(17-27)47-21-46-31)11-13-30(25)48-33(22)19-40(3)36(45)39-29-10-6-8-24-7-4-5-9-28(24)29/h4-15,17,22-23,33,42H,16,18-21H2,1-3H3,(H,39,45)(H2,37,38,44)/t22-,23+,33+/m0/s1
• InChIKey: XVTGXJGUYNTZGD-VCEFOFBQSA-N
• XLogP: 5.53
• TPSA: 141.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.74
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2cccc3ccccc23)Oc2ccc(NC(=O)Nc3ccc4c(c3)OCO4)cc2CC1=O.

What is the InChIKey of 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?

The InChIKey is XVTGXJGUYNTZGD-VCEFOFBQSA-N. The full InChI is InChI=1S/C36H39N5O7/c1-22-18-41(23(2)20-42)34(43)16-25-15-26(37-35(44)38-27-12-14-31-32(17-27)47-21-46-31)11-13-30(25)48-33(22)19-40(3)36(45)39-29-10-6-8-24-7-4-5-9-28(24)29/h4-15,17,22-23,33,42H,16,18-21H2,1-3H3,(H,39,45)(H2,37,38,44)/t22-,23+,33+/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 653.74 g/mol, XLogP of 5.53, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 54614311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).