methyl 5-[[1-(3-aminopropanoyl)-3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]methyl]-6-methoxynaphthalene-1-carboxylate

C35H43N5O8 — CID 118077177

IUPACmethyl 5-[[1-(3-aminopropanoyl)-3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]methyl]-6-methoxynaphthalene-1-carboxylate
SMILESCOC(=O)c1cccc2c(CN3C(=O)C(NC(=O)C(C)N(C)C(=O)OC(C)(C)C)CN(C(=O)CCN)c4ccccc43)c(OC)ccc12
InChIInChI=1S/C35H43N5O8/c1-21(38(5)34(45)48-35(2,3)4)31(42)37-26-20-39(30(41)17-18-36)27-13-8-9-14-28(27)40(32(26)43)19-25-22-11-10-12-24(33(44)47-7)23(22)15-16-29(25)46-6/h8-16,21,26H,17-20,36H2,1-7H3,(H,37,42)
InChIKeyBSHIMRWHRVZAIV-UHFFFAOYSA-N
MW661.76 g/mol
LogP3.60
Rot. Bonds9

About methyl 5-[[1-(3-aminopropanoyl)-3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]methyl]-6-methoxynaphthalene-1-carboxylate

methyl 5-[[1-(3-aminopropanoyl)-3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]methyl]-6-methoxynaphthalene-1-carboxylate (PubChem CID 118077177) has the molecular formula C35H43N5O8 and a molecular weight of 661.76 g/mol. Its IUPAC name is methyl 5-[[1-(3-aminopropanoyl)-3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]methyl]-6-methoxynaphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[1-(3-aminopropanoyl)-3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]methyl]-6-methoxynaphthalene-1-carboxylate
PubChem CID118077177
Molecular FormulaC35H43N5O8
Molecular Weight661.76 g/mol
Exact Mass661.31
IUPAC Namemethyl 5-[[1-(3-aminopropanoyl)-3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]methyl]-6-methoxynaphthalene-1-carboxylate
SMILESCOC(=O)c1cccc2c(CN3C(=O)C(NC(=O)C(C)N(C)C(=O)OC(C)(C)C)CN(C(=O)CCN)c4ccccc43)c(OC)ccc12
InChIInChI=1S/C35H43N5O8/c1-21(38(5)34(45)48-35(2,3)4)31(42)37-26-20-39(30(41)17-18-36)27-13-8-9-14-28(27)40(32(26)43)19-25-22-11-10-12-24(33(44)47-7)23(22)15-16-29(25)46-6/h8-16,21,26H,17-20,36H2,1-7H3,(H,37,42)
InChIKeyBSHIMRWHRVZAIV-UHFFFAOYSA-N
XLogP3.60
TPSA160.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500661.76
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 5-[[1-(3-aminopropanoyl)-3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]methyl]-6-methoxynaphthalene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[1-(3-aminopropanoyl)-3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]methyl]-6-methoxynaphthalene-1-carboxylate?
The IUPAC name of methyl 5-[[1-(3-aminopropanoyl)-3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]methyl]-6-methoxynaphthalene-1-carboxylate (CID 118077177) is methyl 5-[[1-(3-aminopropanoyl)-3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]methyl]-6-methoxynaphthalene-1-carboxylate.
What is the SMILES notation for methyl 5-[[1-(3-aminopropanoyl)-3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]methyl]-6-methoxynaphthalene-1-carboxylate?
The canonical SMILES for methyl 5-[[1-(3-aminopropanoyl)-3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]methyl]-6-methoxynaphthalene-1-carboxylate is COC(=O)c1cccc2c(CN3C(=O)C(NC(=O)C(C)N(C)C(=O)OC(C)(C)C)CN(C(=O)CCN)c4ccccc43)c(OC)ccc12.
What is the InChIKey of methyl 5-[[1-(3-aminopropanoyl)-3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]methyl]-6-methoxynaphthalene-1-carboxylate?
The InChIKey is BSHIMRWHRVZAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N5O8/c1-21(38(5)34(45)48-35(2,3)4)31(42)37-26-20-39(30(41)17-18-36)27-13-8-9-14-28(27)40(32(26)43)19-25-22-11-10-12-24(33(44)47-7)23(22)15-16-29(25)46-6/h8-16,21,26H,17-20,36H2,1-7H3,(H,37,42).
What are the key properties of methyl 5-[[1-(3-aminopropanoyl)-3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]methyl]-6-methoxynaphthalene-1-carboxylate?
methyl 5-[[1-(3-aminopropanoyl)-3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]methyl]-6-methoxynaphthalene-1-carboxylate has a molecular weight of 661.76 g/mol, XLogP of 3.60, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[1-(3-aminopropanoyl)-3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]methyl]-6-methoxynaphthalene-1-carboxylate is sourced from PubChem (CID 118077177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).