methyl 5-[[(3S)-3-amino-9-[methyl-[2-(2,2,2-trifluoroacetyl)oxyethyl]carbamoyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylate

C29H28F3N3O8 — CID 90037180

About methyl 5-[[(3S)-3-amino-9-[methyl-[2-(2,2,2-trifluoroacetyl)oxyethyl]carbamoyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylate

methyl 5-[[(3S)-3-amino-9-[methyl-[2-(2,2,2-trifluoroacetyl)oxyethyl]carbamoyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylate (PubChem CID 90037180) has the molecular formula C29H28F3N3O8 and a molecular weight of 603.55 g/mol. Its IUPAC name is methyl 5-[[(3S)-3-amino-9-[methyl-[2-(2,2,2-trifluoroacetyl)oxyethyl]carbamoyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[(3S)-3-amino-9-[methyl-[2-(2,2,2-trifluoroacetyl)oxyethyl]carbamoyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylate
• PubChem CID: 90037180
• Molecular Formula: C29H28F3N3O8
• Molecular Weight: 603.55 g/mol
• Exact Mass: 603.18
• IUPAC Name: methyl 5-[[(3S)-3-amino-9-[methyl-[2-(2,2,2-trifluoroacetyl)oxyethyl]carbamoyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylate
• SMILES: COC(=O)c1ccc2c(CN3C(=O)[C@@H](N)COc4c(C(=O)N(C)CCOC(=O)C(F)(F)F)cccc43)c(OC)ccc2c1
• InChI: InChI=1S/C29H28F3N3O8/c1-34(11-12-42-28(39)29(30,31)32)25(36)19-5-4-6-22-24(19)43-15-21(33)26(37)35(22)14-20-18-9-7-17(27(38)41-3)13-16(18)8-10-23(20)40-2/h4-10,13,21H,11-12,14-15,33H2,1-3H3/t21-/m0/s1
• InChIKey: RKSBEJVTPWMODP-NRFANRHFSA-N
• XLogP: 3.07
• TPSA: 137.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.55
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(3S)-3-amino-9-[methyl-[2-(2,2,2-trifluoroacetyl)oxyethyl]carbamoyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylate?

The IUPAC name of methyl 5-[[(3S)-3-amino-9-[methyl-[2-(2,2,2-trifluoroacetyl)oxyethyl]carbamoyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylate (CID 90037180) is methyl 5-[[(3S)-3-amino-9-[methyl-[2-(2,2,2-trifluoroacetyl)oxyethyl]carbamoyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylate.

What is the SMILES notation for methyl 5-[[(3S)-3-amino-9-[methyl-[2-(2,2,2-trifluoroacetyl)oxyethyl]carbamoyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylate?

The canonical SMILES for methyl 5-[[(3S)-3-amino-9-[methyl-[2-(2,2,2-trifluoroacetyl)oxyethyl]carbamoyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylate is COC(=O)c1ccc2c(CN3C(=O)[C@@H](N)COc4c(C(=O)N(C)CCOC(=O)C(F)(F)F)cccc43)c(OC)ccc2c1.

What is the InChIKey of methyl 5-[[(3S)-3-amino-9-[methyl-[2-(2,2,2-trifluoroacetyl)oxyethyl]carbamoyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylate?

The InChIKey is RKSBEJVTPWMODP-NRFANRHFSA-N. The full InChI is InChI=1S/C29H28F3N3O8/c1-34(11-12-42-28(39)29(30,31)32)25(36)19-5-4-6-22-24(19)43-15-21(33)26(37)35(22)14-20-18-9-7-17(27(38)41-3)13-16(18)8-10-23(20)40-2/h4-10,13,21H,11-12,14-15,33H2,1-3H3/t21-/m0/s1.

What are the key properties of methyl 5-[[(3S)-3-amino-9-[methyl-[2-(2,2,2-trifluoroacetyl)oxyethyl]carbamoyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylate?

methyl 5-[[(3S)-3-amino-9-[methyl-[2-(2,2,2-trifluoroacetyl)oxyethyl]carbamoyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylate has a molecular weight of 603.55 g/mol, XLogP of 3.07, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[(3S)-3-amino-9-[methyl-[2-(2,2,2-trifluoroacetyl)oxyethyl]carbamoyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylate is sourced from PubChem (CID 90037180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).