3-[[5-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-2-[[2-(ethylaminooxy)acetyl]amino]propanoic acid

C55H59N7O11S2 — CID 147566006

IUPAC3-[[5-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-2-[[2-(ethylaminooxy)acetyl]amino]propanoic acid
SMILESCCNOCC(=O)NC(CSSC(C)(C)CCC(=O)Nc1cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C=N3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CN3)c1)C(=O)O
InChIInChI=1S/C55H59N7O11S2/c1-6-58-73-30-51(64)60-43(54(67)68)31-74-75-55(2,3)16-15-50(63)59-36-18-32(28-71-48-24-41-39(22-46(48)69-4)52(65)61-37(26-56-41)20-34-11-7-9-13-44(34)61)17-33(19-36)29-72-49-25-42-40(23-47(49)70-5)53(66)62-38(27-57-42)21-35-12-8-10-14-45(35)62/h7-14,17-19,22-26,37-38,43,57-58H,6,15-16,20-21,27-31H2,1-5H3,(H,59,63)(H,60,64)(H,67,68)/t37-,38-,43?/m0/s1
InChIKeyFTOQEDFJCJHLDD-AHIHYCLQSA-N
MW1058.25 g/mol
LogP8.14
Rot. Bonds22

About 3-[[5-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-2-[[2-(ethylaminooxy)acetyl]amino]propanoic acid

3-[[5-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-2-[[2-(ethylaminooxy)acetyl]amino]propanoic acid (PubChem CID 147566006) has the molecular formula C55H59N7O11S2 and a molecular weight of 1058.25 g/mol. Its IUPAC name is 3-[[5-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-2-[[2-(ethylaminooxy)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[5-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-2-[[2-(ethylaminooxy)acetyl]amino]propanoic acid
PubChem CID147566006
Molecular FormulaC55H59N7O11S2
Molecular Weight1058.25 g/mol
Exact Mass1057.37
IUPAC Name3-[[5-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-2-[[2-(ethylaminooxy)acetyl]amino]propanoic acid
SMILESCCNOCC(=O)NC(CSSC(C)(C)CCC(=O)Nc1cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C=N3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CN3)c1)C(=O)O
InChIInChI=1S/C55H59N7O11S2/c1-6-58-73-30-51(64)60-43(54(67)68)31-74-75-55(2,3)16-15-50(63)59-36-18-32(28-71-48-24-41-39(22-46(48)69-4)52(65)61-37(26-56-41)20-34-11-7-9-13-44(34)61)17-33(19-36)29-72-49-25-42-40(23-47(49)70-5)53(66)62-38(27-57-42)21-35-12-8-10-14-45(35)62/h7-14,17-19,22-26,37-38,43,57-58H,6,15-16,20-21,27-31H2,1-5H3,(H,59,63)(H,60,64)(H,67,68)/t37-,38-,43?/m0/s1
InChIKeyFTOQEDFJCJHLDD-AHIHYCLQSA-N
XLogP8.14
TPSA218.69 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds22
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001058.25
LogP ≤ 58.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[[5-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-2-[[2-(ethylaminooxy)acetyl]amino]propanoic acid with MolForge

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Related Compounds

N-[(2S)-1-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-1-oxopropan-2-yl]-4-methyl-4-(4-oxopentyldisulfanyl)pentanamide
CID 129191198
4-[[5-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-1-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-1-oxobutane-2-sulfonic acid
CID 118912683
N-[(2S)-1-[[(2S)-1-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]heptanamide
CID 170119930
1-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-3-[2-methyl-2-(pyridin-2-yldisulfanyl)propyl]urea
CID 126589786
4-[[1-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-N-(2,5-dioxopyrrol-1-yl)butanamide
CID 146181373
(2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-1-[[1-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexanoate
CID 118931305
N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-4-[[4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutyl]disulfanyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-4-methylpentanamide
CID 118912725
CID 162186385
CID 162186385
3-[[(2S)-2-[[(2S)-2-[[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]benzoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
CID 118928019
N'-[(2S)-1-[[(2S)-1-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-N-[3-(methylaminooxy)propyl]hexanediamide
CID 145028365
N-[2-[[2-[3-[[(12aS)-8-methoxy-6-oxo-1,2,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]-4,4-dimethylpentanamide
CID 145028584
N-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-4-methyl-4-propan-2-ylsulfanylpentanamide
CID 157356359

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-2-[[2-(ethylaminooxy)acetyl]amino]propanoic acid?
The IUPAC name of 3-[[5-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-2-[[2-(ethylaminooxy)acetyl]amino]propanoic acid (CID 147566006) is 3-[[5-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-2-[[2-(ethylaminooxy)acetyl]amino]propanoic acid.
What is the SMILES notation for 3-[[5-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-2-[[2-(ethylaminooxy)acetyl]amino]propanoic acid?
The canonical SMILES for 3-[[5-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-2-[[2-(ethylaminooxy)acetyl]amino]propanoic acid is CCNOCC(=O)NC(CSSC(C)(C)CCC(=O)Nc1cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C=N3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CN3)c1)C(=O)O.
What is the InChIKey of 3-[[5-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-2-[[2-(ethylaminooxy)acetyl]amino]propanoic acid?
The InChIKey is FTOQEDFJCJHLDD-AHIHYCLQSA-N. The full InChI is InChI=1S/C55H59N7O11S2/c1-6-58-73-30-51(64)60-43(54(67)68)31-74-75-55(2,3)16-15-50(63)59-36-18-32(28-71-48-24-41-39(22-46(48)69-4)52(65)61-37(26-56-41)20-34-11-7-9-13-44(34)61)17-33(19-36)29-72-49-25-42-40(23-47(49)70-5)53(66)62-38(27-57-42)21-35-12-8-10-14-45(35)62/h7-14,17-19,22-26,37-38,43,57-58H,6,15-16,20-21,27-31H2,1-5H3,(H,59,63)(H,60,64)(H,67,68)/t37-,38-,43?/m0/s1.
What are the key properties of 3-[[5-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-2-[[2-(ethylaminooxy)acetyl]amino]propanoic acid?
3-[[5-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-2-[[2-(ethylaminooxy)acetyl]amino]propanoic acid has a molecular weight of 1058.25 g/mol, XLogP of 8.14, 22 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-2-[[2-(ethylaminooxy)acetyl]amino]propanoic acid is sourced from PubChem (CID 147566006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).