methyl 6-methoxy-5-[[(3S)-3-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]naphthalene-2-carboxylate

C32H39N3O7 — CID 90037052

IUPACmethyl 6-methoxy-5-[[(3S)-3-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]naphthalene-2-carboxylate
SMILESCOC(=O)c1ccc2c(CN3C(=O)[C@@H](NC[C@H](C)N(C)C(=O)OC(C)(C)C)COc4ccccc43)c(OC)ccc2c1
InChIInChI=1S/C32H39N3O7/c1-20(34(5)31(38)42-32(2,3)4)17-33-25-19-41-28-11-9-8-10-26(28)35(29(25)36)18-24-23-14-12-22(30(37)40-7)16-21(23)13-15-27(24)39-6/h8-16,20,25,33H,17-19H2,1-7H3/t20-,25-/m0/s1
InChIKeyYYWFBILPQSOAEH-CPJSRVTESA-N
MW577.68 g/mol
LogP4.77
Rot. Bonds8

About methyl 6-methoxy-5-[[(3S)-3-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]naphthalene-2-carboxylate

methyl 6-methoxy-5-[[(3S)-3-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]naphthalene-2-carboxylate (PubChem CID 90037052) has the molecular formula C32H39N3O7 and a molecular weight of 577.68 g/mol. Its IUPAC name is methyl 6-methoxy-5-[[(3S)-3-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]naphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-methoxy-5-[[(3S)-3-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]naphthalene-2-carboxylate
PubChem CID90037052
Molecular FormulaC32H39N3O7
Molecular Weight577.68 g/mol
Exact Mass577.28
IUPAC Namemethyl 6-methoxy-5-[[(3S)-3-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]naphthalene-2-carboxylate
SMILESCOC(=O)c1ccc2c(CN3C(=O)[C@@H](NC[C@H](C)N(C)C(=O)OC(C)(C)C)COc4ccccc43)c(OC)ccc2c1
InChIInChI=1S/C32H39N3O7/c1-20(34(5)31(38)42-32(2,3)4)17-33-25-19-41-28-11-9-8-10-26(28)35(29(25)36)18-24-23-14-12-22(30(37)40-7)16-21(23)13-15-27(24)39-6/h8-16,20,25,33H,17-19H2,1-7H3/t20-,25-/m0/s1
InChIKeyYYWFBILPQSOAEH-CPJSRVTESA-N
XLogP4.77
TPSA106.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.68
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 6-methoxy-5-[[(3S)-3-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]naphthalene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-methoxy-5-[[(3S)-3-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]naphthalene-2-carboxylate?
The IUPAC name of methyl 6-methoxy-5-[[(3S)-3-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]naphthalene-2-carboxylate (CID 90037052) is methyl 6-methoxy-5-[[(3S)-3-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]naphthalene-2-carboxylate.
What is the SMILES notation for methyl 6-methoxy-5-[[(3S)-3-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]naphthalene-2-carboxylate?
The canonical SMILES for methyl 6-methoxy-5-[[(3S)-3-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]naphthalene-2-carboxylate is COC(=O)c1ccc2c(CN3C(=O)[C@@H](NC[C@H](C)N(C)C(=O)OC(C)(C)C)COc4ccccc43)c(OC)ccc2c1.
What is the InChIKey of methyl 6-methoxy-5-[[(3S)-3-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]naphthalene-2-carboxylate?
The InChIKey is YYWFBILPQSOAEH-CPJSRVTESA-N. The full InChI is InChI=1S/C32H39N3O7/c1-20(34(5)31(38)42-32(2,3)4)17-33-25-19-41-28-11-9-8-10-26(28)35(29(25)36)18-24-23-14-12-22(30(37)40-7)16-21(23)13-15-27(24)39-6/h8-16,20,25,33H,17-19H2,1-7H3/t20-,25-/m0/s1.
What are the key properties of methyl 6-methoxy-5-[[(3S)-3-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]naphthalene-2-carboxylate?
methyl 6-methoxy-5-[[(3S)-3-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]naphthalene-2-carboxylate has a molecular weight of 577.68 g/mol, XLogP of 4.77, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methoxy-5-[[(3S)-3-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]naphthalene-2-carboxylate is sourced from PubChem (CID 90037052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).