N-[2-[3-[[(12aS)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[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-methylanilino]-2-oxoethyl]-2-[(2-hydrazinylacetyl)amino]acetamide

C49H51N9O10 — CID 146653521

IUPACN-[2-[3-[[(12aS)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[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-methylanilino]-2-oxoethyl]-2-[(2-hydrazinylacetyl)amino]acetamide
SMILESCOc1cc2c(cc1OCc1cc(COc3cc4c(cc3OC)C(=O)N3c5ccccc5C[C@H]3C(O)N4)cc(N(C)C(=O)CNC(=O)CNC(=O)CNN)c1)NC[C@@H]1Cc3ccccc3N1C2=O
InChIInChI=1S/C49H51N9O10/c1-56(46(61)24-53-44(59)22-52-45(60)23-54-50)31-13-27(25-67-42-19-35-33(17-40(42)65-2)48(63)57-32(21-51-35)15-29-8-4-6-10-37(29)57)12-28(14-31)26-68-43-20-36-34(18-41(43)66-3)49(64)58-38-11-7-5-9-30(38)16-39(58)47(62)55-36/h4-14,17-20,32,39,47,51,54-55,62H,15-16,21-26,50H2,1-3H3,(H,52,60)(H,53,59)/t32-,39-,47?/m0/s1
InChIKeyIJPUAJLYFLYMRO-MOGKVEAHSA-N
MW926.00 g/mol
LogP2.83
Rot. Bonds15

About N-[2-[3-[[(12aS)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[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-methylanilino]-2-oxoethyl]-2-[(2-hydrazinylacetyl)amino]acetamide

N-[2-[3-[[(12aS)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[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-methylanilino]-2-oxoethyl]-2-[(2-hydrazinylacetyl)amino]acetamide (PubChem CID 146653521) has the molecular formula C49H51N9O10 and a molecular weight of 926.00 g/mol. Its IUPAC name is N-[2-[3-[[(12aS)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[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-methylanilino]-2-oxoethyl]-2-[(2-hydrazinylacetyl)amino]acetamide.

Molecular Properties

Compound NameN-[2-[3-[[(12aS)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[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-methylanilino]-2-oxoethyl]-2-[(2-hydrazinylacetyl)amino]acetamide
PubChem CID146653521
Molecular FormulaC49H51N9O10
Molecular Weight926.00 g/mol
Exact Mass925.38
IUPAC NameN-[2-[3-[[(12aS)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[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-methylanilino]-2-oxoethyl]-2-[(2-hydrazinylacetyl)amino]acetamide
SMILESCOc1cc2c(cc1OCc1cc(COc3cc4c(cc3OC)C(=O)N3c5ccccc5C[C@H]3C(O)N4)cc(N(C)C(=O)CNC(=O)CNC(=O)CNN)c1)NC[C@@H]1Cc3ccccc3N1C2=O
InChIInChI=1S/C49H51N9O10/c1-56(46(61)24-53-44(59)22-52-45(60)23-54-50)31-13-27(25-67-42-19-35-33(17-40(42)65-2)48(63)57-32(21-51-35)15-29-8-4-6-10-37(29)57)12-28(14-31)26-68-43-20-36-34(18-41(43)66-3)49(64)58-38-11-7-5-9-30(38)16-39(58)47(62)55-36/h4-14,17-20,32,39,47,51,54-55,62H,15-16,21-26,50H2,1-3H3,(H,52,60)(H,53,59)/t32-,39-,47?/m0/s1
InChIKeyIJPUAJLYFLYMRO-MOGKVEAHSA-N
XLogP2.83
TPSA238.39 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500926.00
LogP ≤ 52.83
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze N-[2-[3-[[(12aS)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[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-methylanilino]-2-oxoethyl]-2-[(2-hydrazinylacetyl)amino]acetamide with MolForge

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Related Compounds

N-[3-[[(12aS)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[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]-N,4-dimethyl-4-sulfanylpentanamide
CID 118920830
4-[(5-amino-5-oxopentan-2-yl)disulfanyl]-N-[2-[[2-[[2-[3-[[(12R)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,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]amino]-2-oxoethyl]-4-methylpentanamide
CID 145028666
(12S,12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[2-[[2-[[2-[(4-methyl-4-sulfanylpentanoyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepine-12-sulfonic acid
CID 118954286
N-[(2S)-1-[[(2S)-1-[3-[[(12aS)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[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]-3-methyl-1-oxobutan-2-yl]-6-oxoheptanamide
CID 129191129
N-[3-[[(12R)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,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]phenyl]-2-(methylamino)propanamide;N'-(1-oxopropan-2-yl)butanimidamide
CID 145028673
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-[[(12R)-12-hydroxy-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]-4-methyl-4-methylsulfanylpentanamide
CID 129191124
methyl 5-[3,5-bis[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenoxy]pentanoate
CID 59440256
(12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[(2S)-2-sulfanylpropyl]amino]phenyl]methoxy]-8-methoxy-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 88951816
(2S)-N-[(2S)-1-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-(methoxymethyl)anilino]-1-oxopropan-2-yl]-2-(methylamino)propanamide
CID 166959678
(12aS)-9-[[3-ethyl-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[2-methyl-2-(methyldisulfanyl)propyl]amino]phenyl]methoxy]-8-methoxy-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 137409895
N-[3-[[2-methoxy-4-methyl-5-(methylamino)phenoxy]methyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-2-(methylamino)propanamide
CID 139542542
9-[[3-(chloromethyl)-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[2-methyl-2-(methyldisulfanyl)propyl]amino]phenyl]methoxy]-8-methoxy-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 146613124

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[[(12aS)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[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-methylanilino]-2-oxoethyl]-2-[(2-hydrazinylacetyl)amino]acetamide?
The IUPAC name of N-[2-[3-[[(12aS)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[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-methylanilino]-2-oxoethyl]-2-[(2-hydrazinylacetyl)amino]acetamide (CID 146653521) is N-[2-[3-[[(12aS)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[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-methylanilino]-2-oxoethyl]-2-[(2-hydrazinylacetyl)amino]acetamide.
What is the SMILES notation for N-[2-[3-[[(12aS)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[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-methylanilino]-2-oxoethyl]-2-[(2-hydrazinylacetyl)amino]acetamide?
The canonical SMILES for N-[2-[3-[[(12aS)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[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-methylanilino]-2-oxoethyl]-2-[(2-hydrazinylacetyl)amino]acetamide is COc1cc2c(cc1OCc1cc(COc3cc4c(cc3OC)C(=O)N3c5ccccc5C[C@H]3C(O)N4)cc(N(C)C(=O)CNC(=O)CNC(=O)CNN)c1)NC[C@@H]1Cc3ccccc3N1C2=O.
What is the InChIKey of N-[2-[3-[[(12aS)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[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-methylanilino]-2-oxoethyl]-2-[(2-hydrazinylacetyl)amino]acetamide?
The InChIKey is IJPUAJLYFLYMRO-MOGKVEAHSA-N. The full InChI is InChI=1S/C49H51N9O10/c1-56(46(61)24-53-44(59)22-52-45(60)23-54-50)31-13-27(25-67-42-19-35-33(17-40(42)65-2)48(63)57-32(21-51-35)15-29-8-4-6-10-37(29)57)12-28(14-31)26-68-43-20-36-34(18-41(43)66-3)49(64)58-38-11-7-5-9-30(38)16-39(58)47(62)55-36/h4-14,17-20,32,39,47,51,54-55,62H,15-16,21-26,50H2,1-3H3,(H,52,60)(H,53,59)/t32-,39-,47?/m0/s1.
What are the key properties of N-[2-[3-[[(12aS)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[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-methylanilino]-2-oxoethyl]-2-[(2-hydrazinylacetyl)amino]acetamide?
N-[2-[3-[[(12aS)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[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-methylanilino]-2-oxoethyl]-2-[(2-hydrazinylacetyl)amino]acetamide has a molecular weight of 926.00 g/mol, XLogP of 2.83, 15 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[[(12aS)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[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-methylanilino]-2-oxoethyl]-2-[(2-hydrazinylacetyl)amino]acetamide is sourced from PubChem (CID 146653521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).