benzyl 2-[(3S)-1-(2-acetamidoacetyl)-3-(naphthalene-1-carbonylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetate

C33H30N4O6 — CID 59947210

IUPACbenzyl 2-[(3S)-1-(2-acetamidoacetyl)-3-(naphthalene-1-carbonylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetate
SMILESCC(=O)NCC(=O)N1C[C@H](NC(=O)c2cccc3ccccc23)C(=O)N(CC(=O)OCc2ccccc2)c2ccccc21
InChIInChI=1S/C33H30N4O6/c1-22(38)34-18-30(39)36-19-27(35-32(41)26-15-9-13-24-12-5-6-14-25(24)26)33(42)37(29-17-8-7-16-28(29)36)20-31(40)43-21-23-10-3-2-4-11-23/h2-17,27H,18-21H2,1H3,(H,34,38)(H,35,41)/t27-/m0/s1
InChIKeyNQBUXBYCXFMOFZ-MHZLTWQESA-N
MW578.63 g/mol
LogP3.20
Rot. Bonds8

About benzyl 2-[(3S)-1-(2-acetamidoacetyl)-3-(naphthalene-1-carbonylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetate

benzyl 2-[(3S)-1-(2-acetamidoacetyl)-3-(naphthalene-1-carbonylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetate (PubChem CID 59947210) has the molecular formula C33H30N4O6 and a molecular weight of 578.63 g/mol. Its IUPAC name is benzyl 2-[(3S)-1-(2-acetamidoacetyl)-3-(naphthalene-1-carbonylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[(3S)-1-(2-acetamidoacetyl)-3-(naphthalene-1-carbonylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetate
PubChem CID59947210
Molecular FormulaC33H30N4O6
Molecular Weight578.63 g/mol
Exact Mass578.22
IUPAC Namebenzyl 2-[(3S)-1-(2-acetamidoacetyl)-3-(naphthalene-1-carbonylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetate
SMILESCC(=O)NCC(=O)N1C[C@H](NC(=O)c2cccc3ccccc23)C(=O)N(CC(=O)OCc2ccccc2)c2ccccc21
InChIInChI=1S/C33H30N4O6/c1-22(38)34-18-30(39)36-19-27(35-32(41)26-15-9-13-24-12-5-6-14-25(24)26)33(42)37(29-17-8-7-16-28(29)36)20-31(40)43-21-23-10-3-2-4-11-23/h2-17,27H,18-21H2,1H3,(H,34,38)(H,35,41)/t27-/m0/s1
InChIKeyNQBUXBYCXFMOFZ-MHZLTWQESA-N
XLogP3.20
TPSA125.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.63
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(3S)-1-(2-acetamidoacetyl)-3-(naphthalene-1-carbonylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetate?
The IUPAC name of benzyl 2-[(3S)-1-(2-acetamidoacetyl)-3-(naphthalene-1-carbonylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetate (CID 59947210) is benzyl 2-[(3S)-1-(2-acetamidoacetyl)-3-(naphthalene-1-carbonylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetate.
What is the SMILES notation for benzyl 2-[(3S)-1-(2-acetamidoacetyl)-3-(naphthalene-1-carbonylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetate?
The canonical SMILES for benzyl 2-[(3S)-1-(2-acetamidoacetyl)-3-(naphthalene-1-carbonylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetate is CC(=O)NCC(=O)N1C[C@H](NC(=O)c2cccc3ccccc23)C(=O)N(CC(=O)OCc2ccccc2)c2ccccc21.
What is the InChIKey of benzyl 2-[(3S)-1-(2-acetamidoacetyl)-3-(naphthalene-1-carbonylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetate?
The InChIKey is NQBUXBYCXFMOFZ-MHZLTWQESA-N. The full InChI is InChI=1S/C33H30N4O6/c1-22(38)34-18-30(39)36-19-27(35-32(41)26-15-9-13-24-12-5-6-14-25(24)26)33(42)37(29-17-8-7-16-28(29)36)20-31(40)43-21-23-10-3-2-4-11-23/h2-17,27H,18-21H2,1H3,(H,34,38)(H,35,41)/t27-/m0/s1.
What are the key properties of benzyl 2-[(3S)-1-(2-acetamidoacetyl)-3-(naphthalene-1-carbonylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetate?
benzyl 2-[(3S)-1-(2-acetamidoacetyl)-3-(naphthalene-1-carbonylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetate has a molecular weight of 578.63 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(3S)-1-(2-acetamidoacetyl)-3-(naphthalene-1-carbonylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetate is sourced from PubChem (CID 59947210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).