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

C58H65N9O11 — CID 145028365

IUPACN'-[(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
SMILESCNOCCCNC(=O)CCCCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)Nc1cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C=N3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CN3)c1
InChIInChI=1S/C58H65N9O11/c1-34(63-54(69)18-11-10-17-53(68)60-19-12-20-78-59-3)55(70)64-35(2)56(71)65-40-22-36(32-76-51-28-45-43(26-49(51)74-4)57(72)66-41(30-61-45)24-38-13-6-8-15-47(38)66)21-37(23-40)33-77-52-29-46-44(27-50(52)75-5)58(73)67-42(31-62-46)25-39-14-7-9-16-48(39)67/h6-9,13-16,21-23,26-30,34-35,41-42,59,62H,10-12,17-20,24-25,31-33H2,1-5H3,(H,60,68)(H,63,69)(H,64,70)(H,65,71)/t34-,35-,41-,42-/m0/s1
InChIKeyRDECZJCSODRJFY-RCAQRAEBSA-N
MW1064.21 g/mol
LogP6.31
Rot. Bonds23

About 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

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 (PubChem CID 145028365) has the molecular formula C58H65N9O11 and a molecular weight of 1064.21 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN'-[(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
PubChem CID145028365
Molecular FormulaC58H65N9O11
Molecular Weight1064.21 g/mol
Exact Mass1063.48
IUPAC NameN'-[(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
SMILESCNOCCCNC(=O)CCCCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)Nc1cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C=N3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CN3)c1
InChIInChI=1S/C58H65N9O11/c1-34(63-54(69)18-11-10-17-53(68)60-19-12-20-78-59-3)55(70)64-35(2)56(71)65-40-22-36(32-76-51-28-45-43(26-49(51)74-4)57(72)66-41(30-61-45)24-38-13-6-8-15-47(38)66)21-37(23-40)33-77-52-29-46-44(27-50(52)75-5)58(73)67-42(31-62-46)25-39-14-7-9-16-48(39)67/h6-9,13-16,21-23,26-30,34-35,41-42,59,62H,10-12,17-20,24-25,31-33H2,1-5H3,(H,60,68)(H,63,69)(H,64,70)(H,65,71)/t34-,35-,41-,42-/m0/s1
InChIKeyRDECZJCSODRJFY-RCAQRAEBSA-N
XLogP6.31
TPSA239.59 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds23
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001064.21
LogP ≤ 56.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
N'-[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]-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]hexanediamide
CID 135272582
(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'-[(2S)-1-[[(2S)-1-[3-[[(12aS)-8-methoxy-2-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]hexanediamide
CID 139417669
N-[2-[[1-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[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]-1-oxopropan-2-yl]amino]-2-oxoethyl]-N'-(2-ethylbutylideneamino)hexanediamide;ethane
CID 145028424
methyl 6-[[(2S)-1-[[(2S)-1-[3-(methoxymethyl)-5-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexanoate
CID 146605967
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
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-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-6-oxoheptanamide
CID 146613681
methyl 6-[[(2S)-1-[[(2S)-1-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexanoate
CID 126497058
N'-[(2S)-1-[[(2S)-1-[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[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-(ethylideneamino)oxypropyl]hexanediamide
CID 162288456
6-[[(2S)-1-[[(2S)-1-[3-[[(12aS)-6-hydroxy-8-methoxy-11,12,12a,13-tetrahydro-6H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid
CID 129191114

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNOCCCNC(=O)CCCCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)Nc1cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C=N3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CN3)c1.
What is the InChIKey of 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?
The InChIKey is RDECZJCSODRJFY-RCAQRAEBSA-N. The full InChI is InChI=1S/C58H65N9O11/c1-34(63-54(69)18-11-10-17-53(68)60-19-12-20-78-59-3)55(70)64-35(2)56(71)65-40-22-36(32-76-51-28-45-43(26-49(51)74-4)57(72)66-41(30-61-45)24-38-13-6-8-15-47(38)66)21-37(23-40)33-77-52-29-46-44(27-50(52)75-5)58(73)67-42(31-62-46)25-39-14-7-9-16-48(39)67/h6-9,13-16,21-23,26-30,34-35,41-42,59,62H,10-12,17-20,24-25,31-33H2,1-5H3,(H,60,68)(H,63,69)(H,64,70)(H,65,71)/t34-,35-,41-,42-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 1064.21 g/mol, XLogP of 6.31, 23 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145028365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).