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

C37H47N5O8 — CID 155182572

IUPACmethyl 5-[[1-(5-aminopentanoyl)-3-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoylamino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylate
SMILESCOC(=O)c1ccc2c(CN3C(=O)C(NC(=O)C(C)NCC(=O)OC(C)(C)C)CN(C(=O)CCCCN)c4ccccc43)c(OC)ccc2c1
InChIInChI=1S/C37H47N5O8/c1-23(39-20-33(44)50-37(2,3)4)34(45)40-28-22-41(32(43)13-9-10-18-38)29-11-7-8-12-30(29)42(35(28)46)21-27-26-16-14-25(36(47)49-6)19-24(26)15-17-31(27)48-5/h7-8,11-12,14-17,19,23,28,39H,9-10,13,18,20-22,38H2,1-6H3,(H,40,45)
InChIKeyAJLIULNQGGYNPR-UHFFFAOYSA-N
MW689.81 g/mol
LogP3.45
Rot. Bonds13

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

methyl 5-[[1-(5-aminopentanoyl)-3-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoylamino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylate (PubChem CID 155182572) has the molecular formula C37H47N5O8 and a molecular weight of 689.81 g/mol. Its IUPAC name is methyl 5-[[1-(5-aminopentanoyl)-3-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoylamino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[1-(5-aminopentanoyl)-3-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoylamino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylate
PubChem CID155182572
Molecular FormulaC37H47N5O8
Molecular Weight689.81 g/mol
Exact Mass689.34
IUPAC Namemethyl 5-[[1-(5-aminopentanoyl)-3-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoylamino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylate
SMILESCOC(=O)c1ccc2c(CN3C(=O)C(NC(=O)C(C)NCC(=O)OC(C)(C)C)CN(C(=O)CCCCN)c4ccccc43)c(OC)ccc2c1
InChIInChI=1S/C37H47N5O8/c1-23(39-20-33(44)50-37(2,3)4)34(45)40-28-22-41(32(43)13-9-10-18-38)29-11-7-8-12-30(29)42(35(28)46)21-27-26-16-14-25(36(47)49-6)19-24(26)15-17-31(27)48-5/h7-8,11-12,14-17,19,23,28,39H,9-10,13,18,20-22,38H2,1-6H3,(H,40,45)
InChIKeyAJLIULNQGGYNPR-UHFFFAOYSA-N
XLogP3.45
TPSA169.60 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500689.81
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[1-(5-aminopentanoyl)-3-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoylamino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylate?
The IUPAC name of methyl 5-[[1-(5-aminopentanoyl)-3-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoylamino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylate (CID 155182572) is methyl 5-[[1-(5-aminopentanoyl)-3-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoylamino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylate.
What is the SMILES notation for methyl 5-[[1-(5-aminopentanoyl)-3-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoylamino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylate?
The canonical SMILES for methyl 5-[[1-(5-aminopentanoyl)-3-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoylamino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylate is COC(=O)c1ccc2c(CN3C(=O)C(NC(=O)C(C)NCC(=O)OC(C)(C)C)CN(C(=O)CCCCN)c4ccccc43)c(OC)ccc2c1.
What is the InChIKey of methyl 5-[[1-(5-aminopentanoyl)-3-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoylamino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylate?
The InChIKey is AJLIULNQGGYNPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47N5O8/c1-23(39-20-33(44)50-37(2,3)4)34(45)40-28-22-41(32(43)13-9-10-18-38)29-11-7-8-12-30(29)42(35(28)46)21-27-26-16-14-25(36(47)49-6)19-24(26)15-17-31(27)48-5/h7-8,11-12,14-17,19,23,28,39H,9-10,13,18,20-22,38H2,1-6H3,(H,40,45).
What are the key properties of methyl 5-[[1-(5-aminopentanoyl)-3-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoylamino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylate?
methyl 5-[[1-(5-aminopentanoyl)-3-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoylamino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylate has a molecular weight of 689.81 g/mol, XLogP of 3.45, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[1-(5-aminopentanoyl)-3-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoylamino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylate is sourced from PubChem (CID 155182572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).