(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

C59H58N8O18 — CID 158769399

IUPAC(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
SMILESCC(=O)OCC(=O)N1C[C@H](NC(=O)c2ccccc2)C(=O)N(CC(=O)N[C@H](C=O)CC(=O)O)c2ccccc21.CC(=O)OCC(=O)N1C[C@H](NC(=O)c2ccccc2)C(=O)N(CC(=O)N[C@H]2CC(=O)O[C@H]2OCc2ccccc2)c2ccccc21
InChIInChI=1S/C33H32N4O9.C26H26N4O9/c1-21(38)44-20-29(40)36-17-25(35-31(42)23-12-6-3-7-13-23)32(43)37(27-15-9-8-14-26(27)36)18-28(39)34-24-16-30(41)46-33(24)45-19-22-10-4-2-5-11-22;1-16(32)39-15-23(34)29-12-19(28-25(37)17-7-3-2-4-8-17)26(38)30(21-10-6-5-9-20(21)29)13-22(33)27-18(14-31)11-24(35)36/h2-15,24-25,33H,16-20H2,1H3,(H,34,39)(H,35,42);2-10,14,18-19H,11-13,15H2,1H3,(H,27,33)(H,28,37)(H,35,36)/t24-,25-,33+;18-,19-/m00/s1
InChIKeyIPRFUSRDGPSNFA-GWVDVUAISA-N
MW1167.15 g/mol
LogP1.59
Rot. Bonds20

About (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

(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 (PubChem CID 158769399) has the molecular formula C59H58N8O18 and a molecular weight of 1167.15 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID158769399
Molecular FormulaC59H58N8O18
Molecular Weight1167.15 g/mol
Exact Mass1166.39
IUPAC Name(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
SMILESCC(=O)OCC(=O)N1C[C@H](NC(=O)c2ccccc2)C(=O)N(CC(=O)N[C@H](C=O)CC(=O)O)c2ccccc21.CC(=O)OCC(=O)N1C[C@H](NC(=O)c2ccccc2)C(=O)N(CC(=O)N[C@H]2CC(=O)O[C@H]2OCc2ccccc2)c2ccccc21
InChIInChI=1S/C33H32N4O9.C26H26N4O9/c1-21(38)44-20-29(40)36-17-25(35-31(42)23-12-6-3-7-13-23)32(43)37(27-15-9-8-14-26(27)36)18-28(39)34-24-16-30(41)46-33(24)45-19-22-10-4-2-5-11-22;1-16(32)39-15-23(34)29-12-19(28-25(37)17-7-3-2-4-8-17)26(38)30(21-10-6-5-9-20(21)29)13-22(33)27-18(14-31)11-24(35)36/h2-15,24-25,33H,16-20H2,1H3,(H,34,39)(H,35,42);2-10,14,18-19H,11-13,15H2,1H3,(H,27,33)(H,28,37)(H,35,36)/t24-,25-,33+;18-,19-/m00/s1
InChIKeyIPRFUSRDGPSNFA-GWVDVUAISA-N
XLogP1.59
TPSA340.14 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds20
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001167.15
LogP ≤ 51.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

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
(3S)-3-[[2-[(3S)-3-[(4-amino-3-chlorobenzoyl)amino]-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid;4-amino-3-chloro-N-[(3S)-4-oxo-5-[2-oxo-2-[[(2R,3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-1-[2-tri(propan-2-yl)silyloxyacetyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]benzamide
CID 158706029
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
(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
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
3,5-dichloro-4-hydroxy-N-[(3S)-1-(2-methoxyacetyl)-4-oxo-5-[2-oxo-2-[[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]benzamide
CID 22954562
(3S)-3-[[2-(3-benzamido-1-benzoyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl)acetyl]amino]-4-oxobutanoic acid
CID 87137056
2-[(3S)-1-(2-hydroxyacetyl)-3-(methylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]acetamide;1-phenylethanone
CID 90921949
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
N-[1-acetyl-4-oxo-5-[2-oxo-2-[[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]-3,5-dichloro-4-hydroxybenzamide
CID 59457026

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)OCC(=O)N1C[C@H](NC(=O)c2ccccc2)C(=O)N(CC(=O)N[C@H](C=O)CC(=O)O)c2ccccc21.CC(=O)OCC(=O)N1C[C@H](NC(=O)c2ccccc2)C(=O)N(CC(=O)N[C@H]2CC(=O)O[C@H]2OCc2ccccc2)c2ccccc21.
What is the InChIKey of (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?
The InChIKey is IPRFUSRDGPSNFA-GWVDVUAISA-N. The full InChI is InChI=1S/C33H32N4O9.C26H26N4O9/c1-21(38)44-20-29(40)36-17-25(35-31(42)23-12-6-3-7-13-23)32(43)37(27-15-9-8-14-26(27)36)18-28(39)34-24-16-30(41)46-33(24)45-19-22-10-4-2-5-11-22;1-16(32)39-15-23(34)29-12-19(28-25(37)17-7-3-2-4-8-17)26(38)30(21-10-6-5-9-20(21)29)13-22(33)27-18(14-31)11-24(35)36/h2-15,24-25,33H,16-20H2,1H3,(H,34,39)(H,35,42);2-10,14,18-19H,11-13,15H2,1H3,(H,27,33)(H,28,37)(H,35,36)/t24-,25-,33+;18-,19-/m00/s1.
What are the key properties of (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?
(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 has a molecular weight of 1167.15 g/mol, XLogP of 1.59, 20 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 158769399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).