2-acetamidoacetic acid;2-acetamidoacetyl chloride;(3S)-3-[[2-[(3S)-1-(2-acetamidoacetyl)-3-(naphthalene-1-carbonylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid;benzyl 2-[(3S)-1-(2-acetamidoacetyl)-3-(naphthalene-1-carbonylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetate

C71H72ClN11O19 — CID 158603094

IUPAC2-acetamidoacetic acid;2-acetamidoacetyl chloride;(3S)-3-[[2-[(3S)-1-(2-acetamidoacetyl)-3-(naphthalene-1-carbonylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid;benzyl 2-[(3S)-1-(2-acetamidoacetyl)-3-(naphthalene-1-carbonylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetate
SMILESCC(=O)NCC(=O)Cl.CC(=O)NCC(=O)N1C[C@H](NC(=O)c2cccc3ccccc23)C(=O)N(CC(=O)N[C@H](C=O)CC(=O)O)c2ccccc21.CC(=O)NCC(=O)N1C[C@H](NC(=O)c2cccc3ccccc23)C(=O)N(CC(=O)OCc2ccccc2)c2ccccc21.CC(=O)NCC(=O)O
InChIInChI=1S/C33H30N4O6.C30H29N5O8.C4H6ClNO2.C4H7NO3/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;1-18(37)31-14-27(39)34-15-23(33-29(42)22-10-6-8-19-7-2-3-9-21(19)22)30(43)35(25-12-5-4-11-24(25)34)16-26(38)32-20(17-36)13-28(40)41;1-3(7)6-2-4(5)8;1-3(6)5-2-4(7)8/h2-17,27H,18-21H2,1H3,(H,34,38)(H,35,41);2-12,17,20,23H,13-16H2,1H3,(H,31,37)(H,32,38)(H,33,42)(H,40,41);2H2,1H3,(H,6,7);2H2,1H3,(H,5,6)(H,7,8)/t27-;20-,23-;;/m00../s1
InChIKeyHVWNJNKWTSKISD-RLQQXKIVSA-N
MW1418.87 g/mol
LogP2.90
Rot. Bonds22

About 2-acetamidoacetic acid;2-acetamidoacetyl chloride;(3S)-3-[[2-[(3S)-1-(2-acetamidoacetyl)-3-(naphthalene-1-carbonylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid;benzyl 2-[(3S)-1-(2-acetamidoacetyl)-3-(naphthalene-1-carbonylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetate

2-acetamidoacetic acid;2-acetamidoacetyl chloride;(3S)-3-[[2-[(3S)-1-(2-acetamidoacetyl)-3-(naphthalene-1-carbonylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid;benzyl 2-[(3S)-1-(2-acetamidoacetyl)-3-(naphthalene-1-carbonylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetate (PubChem CID 158603094) has the molecular formula C71H72ClN11O19 and a molecular weight of 1418.87 g/mol. Its IUPAC name is 2-acetamidoacetic acid;2-acetamidoacetyl chloride;(3S)-3-[[2-[(3S)-1-(2-acetamidoacetyl)-3-(naphthalene-1-carbonylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid;benzyl 2-[(3S)-1-(2-acetamidoacetyl)-3-(naphthalene-1-carbonylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetate.

Molecular Properties

Compound Name2-acetamidoacetic acid;2-acetamidoacetyl chloride;(3S)-3-[[2-[(3S)-1-(2-acetamidoacetyl)-3-(naphthalene-1-carbonylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid;benzyl 2-[(3S)-1-(2-acetamidoacetyl)-3-(naphthalene-1-carbonylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetate
PubChem CID158603094
Molecular FormulaC71H72ClN11O19
Molecular Weight1418.87 g/mol
Exact Mass1417.47
IUPAC Name2-acetamidoacetic acid;2-acetamidoacetyl chloride;(3S)-3-[[2-[(3S)-1-(2-acetamidoacetyl)-3-(naphthalene-1-carbonylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid;benzyl 2-[(3S)-1-(2-acetamidoacetyl)-3-(naphthalene-1-carbonylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetate
SMILESCC(=O)NCC(=O)Cl.CC(=O)NCC(=O)N1C[C@H](NC(=O)c2cccc3ccccc23)C(=O)N(CC(=O)N[C@H](C=O)CC(=O)O)c2ccccc21.CC(=O)NCC(=O)N1C[C@H](NC(=O)c2cccc3ccccc23)C(=O)N(CC(=O)OCc2ccccc2)c2ccccc21.CC(=O)NCC(=O)O
InChIInChI=1S/C33H30N4O6.C30H29N5O8.C4H6ClNO2.C4H7NO3/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;1-18(37)31-14-27(39)34-15-23(33-29(42)22-10-6-8-19-7-2-3-9-21(19)22)30(43)35(25-12-5-4-11-24(25)34)16-26(38)32-20(17-36)13-28(40)41;1-3(7)6-2-4(5)8;1-3(6)5-2-4(7)8/h2-17,27H,18-21H2,1H3,(H,34,38)(H,35,41);2-12,17,20,23H,13-16H2,1H3,(H,31,37)(H,32,38)(H,33,42)(H,40,41);2H2,1H3,(H,6,7);2H2,1H3,(H,5,6)(H,7,8)/t27-;20-,23-;;/m00../s1
InChIKeyHVWNJNKWTSKISD-RLQQXKIVSA-N
XLogP2.90
TPSA419.98 Ų
H-Bond Donors9
H-Bond Acceptors17
Rotatable Bonds22
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001418.87
LogP ≤ 52.90
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 2-acetamidoacetic acid;2-acetamidoacetyl chloride;(3S)-3-[[2-[(3S)-1-(2-acetamidoacetyl)-3-(naphthalene-1-carbonylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid;benzyl 2-[(3S)-1-(2-acetamidoacetyl)-3-(naphthalene-1-carbonylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetate with MolForge

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Related Compounds

benzyl 2-[(3S)-1-(2-acetamidoacetyl)-3-(naphthalene-1-carbonylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetate
CID 59947210
3-[[2-[1-(2-methoxyacetyl)-3-(naphthalene-1-carbonylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid
CID 18465865
(3S)-3-[[2-[(3R)-5-(2-acetamidoacetyl)-3-(naphthalene-1-carbonylamino)-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]acetyl]amino]-4-oxobutanoic acid
CID 59120951
N-[(3S)-1-(2-methoxyacetyl)-4-oxo-5-[2-oxo-2-[[(2S)-1-oxobutan-2-yl]amino]ethyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]naphthalene-1-carboxamide
CID 59947169
3-[[2-[3-benzamido-4-oxo-1-(3-oxobutanoyl)-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid
CID 18465663
(3S)-3-[[2-[(3S)-3-benzamido-4-oxo-1-(3-phenylpropanoyl)-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid
CID 59947876
N-[(3S)-5-[2-[[(1Z,2S)-1-(carbamoylhydrazinylidene)-4-oxopentan-2-yl]amino]-2-oxoethyl]-1-[2-(methylamino)acetyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]naphthalene-1-carboxamide
CID 91428251
(3S)-3-[[2-[(3S)-3-benzamido-4-oxo-1-(2-oxopropanoyl)-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid
CID 59947680
(3S)-3-[[2-[(3S)-3-benzamido-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid
CID 59902590
(3S)-3-[[2-[(3S)-1-(2-acetyloxyacetyl)-3-benzamido-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid;[2-[(3S)-3-benzamido-4-oxo-5-[2-oxo-2-[[(2R,3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-2,3-dihydro-1,5-benzodiazepin-1-yl]-2-oxoethyl] acetate
CID 158769399
3-[[2-(3-benzamido-4-oxo-1-propanoyl-2,3-dihydro-1,5-benzodiazepin-5-yl)acetyl]amino]-4-oxobutanoic acid;N-[4-oxo-5-[2-oxo-2-[(5-oxo-2-phenylmethoxyoxolan-3-yl)amino]ethyl]-1-propanoyl-2,3-dihydro-1,5-benzodiazepin-3-yl]benzamide
CID 158486302
actinium;(3S)-3-[[2-[(3S)-3-benzamido-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid
CID 59902589

Frequently Asked Questions

What is the IUPAC name of 2-acetamidoacetic acid;2-acetamidoacetyl chloride;(3S)-3-[[2-[(3S)-1-(2-acetamidoacetyl)-3-(naphthalene-1-carbonylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid;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 2-acetamidoacetic acid;2-acetamidoacetyl chloride;(3S)-3-[[2-[(3S)-1-(2-acetamidoacetyl)-3-(naphthalene-1-carbonylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid;benzyl 2-[(3S)-1-(2-acetamidoacetyl)-3-(naphthalene-1-carbonylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetate (CID 158603094) is 2-acetamidoacetic acid;2-acetamidoacetyl chloride;(3S)-3-[[2-[(3S)-1-(2-acetamidoacetyl)-3-(naphthalene-1-carbonylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid;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 2-acetamidoacetic acid;2-acetamidoacetyl chloride;(3S)-3-[[2-[(3S)-1-(2-acetamidoacetyl)-3-(naphthalene-1-carbonylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid;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 2-acetamidoacetic acid;2-acetamidoacetyl chloride;(3S)-3-[[2-[(3S)-1-(2-acetamidoacetyl)-3-(naphthalene-1-carbonylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid;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)Cl.CC(=O)NCC(=O)N1C[C@H](NC(=O)c2cccc3ccccc23)C(=O)N(CC(=O)N[C@H](C=O)CC(=O)O)c2ccccc21.CC(=O)NCC(=O)N1C[C@H](NC(=O)c2cccc3ccccc23)C(=O)N(CC(=O)OCc2ccccc2)c2ccccc21.CC(=O)NCC(=O)O.
What is the InChIKey of 2-acetamidoacetic acid;2-acetamidoacetyl chloride;(3S)-3-[[2-[(3S)-1-(2-acetamidoacetyl)-3-(naphthalene-1-carbonylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid;benzyl 2-[(3S)-1-(2-acetamidoacetyl)-3-(naphthalene-1-carbonylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetate?
The InChIKey is HVWNJNKWTSKISD-RLQQXKIVSA-N. The full InChI is InChI=1S/C33H30N4O6.C30H29N5O8.C4H6ClNO2.C4H7NO3/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;1-18(37)31-14-27(39)34-15-23(33-29(42)22-10-6-8-19-7-2-3-9-21(19)22)30(43)35(25-12-5-4-11-24(25)34)16-26(38)32-20(17-36)13-28(40)41;1-3(7)6-2-4(5)8;1-3(6)5-2-4(7)8/h2-17,27H,18-21H2,1H3,(H,34,38)(H,35,41);2-12,17,20,23H,13-16H2,1H3,(H,31,37)(H,32,38)(H,33,42)(H,40,41);2H2,1H3,(H,6,7);2H2,1H3,(H,5,6)(H,7,8)/t27-;20-,23-;;/m00../s1.
What are the key properties of 2-acetamidoacetic acid;2-acetamidoacetyl chloride;(3S)-3-[[2-[(3S)-1-(2-acetamidoacetyl)-3-(naphthalene-1-carbonylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid;benzyl 2-[(3S)-1-(2-acetamidoacetyl)-3-(naphthalene-1-carbonylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetate?
2-acetamidoacetic acid;2-acetamidoacetyl chloride;(3S)-3-[[2-[(3S)-1-(2-acetamidoacetyl)-3-(naphthalene-1-carbonylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid;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 1418.87 g/mol, XLogP of 2.90, 22 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamidoacetic acid;2-acetamidoacetyl chloride;(3S)-3-[[2-[(3S)-1-(2-acetamidoacetyl)-3-(naphthalene-1-carbonylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid;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 158603094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).