prop-2-enyl N-[[(2R,3R)-9-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-N-methylcarbamate

C36H41N3O7 — CID 121269342

About prop-2-enyl N-[[(2R,3R)-9-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-N-methylcarbamate

prop-2-enyl N-[[(2R,3R)-9-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-N-methylcarbamate (PubChem CID 121269342) has the molecular formula C36H41N3O7 and a molecular weight of 627.74 g/mol. Its IUPAC name is prop-2-enyl N-[[(2R,3R)-9-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: prop-2-enyl N-[[(2R,3R)-9-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-N-methylcarbamate
• PubChem CID: 121269342
• Molecular Formula: C36H41N3O7
• Molecular Weight: 627.74 g/mol
• Exact Mass: 627.29
• IUPAC Name: prop-2-enyl N-[[(2R,3R)-9-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-N-methylcarbamate
• SMILES: C=CCOC(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)OCC3c4ccccc4-c4ccccc43)cc2CC(=O)N([C@@H](C)CO)C[C@H]1C
• InChI: InChI=1S/C36H41N3O7/c1-5-16-44-36(43)38(4)20-33-23(2)19-39(24(3)21-40)34(41)18-25-17-26(14-15-32(25)46-33)37-35(42)45-22-31-29-12-8-6-10-27(29)28-11-7-9-13-30(28)31/h5-15,17,23-24,31,33,40H,1,16,18-22H2,2-4H3,(H,37,42)/t23-,24+,33+/m1/s1
• InChIKey: BSKTXFWSNVVXRC-CBUPUIKESA-N
• XLogP: 5.45
• TPSA: 117.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.74
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[[(2R,3R)-9-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-N-methylcarbamate?

The IUPAC name of prop-2-enyl N-[[(2R,3R)-9-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-N-methylcarbamate (CID 121269342) is prop-2-enyl N-[[(2R,3R)-9-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-N-methylcarbamate.

What is the SMILES notation for prop-2-enyl N-[[(2R,3R)-9-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-N-methylcarbamate?

The canonical SMILES for prop-2-enyl N-[[(2R,3R)-9-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-N-methylcarbamate is C=CCOC(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)OCC3c4ccccc4-c4ccccc43)cc2CC(=O)N([C@@H](C)CO)C[C@H]1C.

What is the InChIKey of prop-2-enyl N-[[(2R,3R)-9-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-N-methylcarbamate?

The InChIKey is BSKTXFWSNVVXRC-CBUPUIKESA-N. The full InChI is InChI=1S/C36H41N3O7/c1-5-16-44-36(43)38(4)20-33-23(2)19-39(24(3)21-40)34(41)18-25-17-26(14-15-32(25)46-33)37-35(42)45-22-31-29-12-8-6-10-27(29)28-11-7-9-13-30(28)31/h5-15,17,23-24,31,33,40H,1,16,18-22H2,2-4H3,(H,37,42)/t23-,24+,33+/m1/s1.

What are the key properties of prop-2-enyl N-[[(2R,3R)-9-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-N-methylcarbamate?

prop-2-enyl N-[[(2R,3R)-9-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-N-methylcarbamate has a molecular weight of 627.74 g/mol, XLogP of 5.45, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl N-[[(2R,3R)-9-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 121269342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).