4-[[5-[3-[[(2R)-3-benzyl-2-hydroxy-7-methoxy-4-methyl-5-oxo-2,3-dihydro-1H-1,4-benzodiazepin-8-yl]oxymethyl]-5-[[4-formyl-5-[[hydroxy-(1-methyl-2,3-dihydroindol-2-yl)methyl]amino]-2-methoxyphenoxy]methyl]anilino]-5-oxopentan-2-yl]disulfanyl]pentanamide

C54H64N6O10S2 — CID 145028876

IUPAC4-[[5-[3-[[(2R)-3-benzyl-2-hydroxy-7-methoxy-4-methyl-5-oxo-2,3-dihydro-1H-1,4-benzodiazepin-8-yl]oxymethyl]-5-[[4-formyl-5-[[hydroxy-(1-methyl-2,3-dihydroindol-2-yl)methyl]amino]-2-methoxyphenoxy]methyl]anilino]-5-oxopentan-2-yl]disulfanyl]pentanamide
SMILESCOc1cc(C=O)c(NC(O)C2Cc3ccccc3N2C)cc1OCc1cc(COc2cc3c(cc2OC)C(=O)N(C)C(Cc2ccccc2)[C@@H](O)N3)cc(NC(=O)CCC(C)SSC(C)CCC(N)=O)c1
InChIInChI=1S/C54H64N6O10S2/c1-32(16-18-50(55)62)71-72-33(2)17-19-51(63)56-39-21-35(30-69-48-27-41(38(29-61)25-46(48)67-5)57-53(65)45-24-37-14-10-11-15-43(37)59(45)3)20-36(22-39)31-70-49-28-42-40(26-47(49)68-6)54(66)60(4)44(52(64)58-42)23-34-12-8-7-9-13-34/h7-15,20-22,25-29,32-33,44-45,52-53,57-58,64-65H,16-19,23-24,30-31H2,1-6H3,(H2,55,62)(H,56,63)/t32?,33?,44?,45?,52-,53?/m1/s1
InChIKeyQQULVTGNGXCZTE-KRMRJIIRSA-N
MW1021.27 g/mol
LogP8.04
Rot. Bonds24

About 4-[[5-[3-[[(2R)-3-benzyl-2-hydroxy-7-methoxy-4-methyl-5-oxo-2,3-dihydro-1H-1,4-benzodiazepin-8-yl]oxymethyl]-5-[[4-formyl-5-[[hydroxy-(1-methyl-2,3-dihydroindol-2-yl)methyl]amino]-2-methoxyphenoxy]methyl]anilino]-5-oxopentan-2-yl]disulfanyl]pentanamide

4-[[5-[3-[[(2R)-3-benzyl-2-hydroxy-7-methoxy-4-methyl-5-oxo-2,3-dihydro-1H-1,4-benzodiazepin-8-yl]oxymethyl]-5-[[4-formyl-5-[[hydroxy-(1-methyl-2,3-dihydroindol-2-yl)methyl]amino]-2-methoxyphenoxy]methyl]anilino]-5-oxopentan-2-yl]disulfanyl]pentanamide (PubChem CID 145028876) has the molecular formula C54H64N6O10S2 and a molecular weight of 1021.27 g/mol. Its IUPAC name is 4-[[5-[3-[[(2R)-3-benzyl-2-hydroxy-7-methoxy-4-methyl-5-oxo-2,3-dihydro-1H-1,4-benzodiazepin-8-yl]oxymethyl]-5-[[4-formyl-5-[[hydroxy-(1-methyl-2,3-dihydroindol-2-yl)methyl]amino]-2-methoxyphenoxy]methyl]anilino]-5-oxopentan-2-yl]disulfanyl]pentanamide.

Molecular Properties

Compound Name4-[[5-[3-[[(2R)-3-benzyl-2-hydroxy-7-methoxy-4-methyl-5-oxo-2,3-dihydro-1H-1,4-benzodiazepin-8-yl]oxymethyl]-5-[[4-formyl-5-[[hydroxy-(1-methyl-2,3-dihydroindol-2-yl)methyl]amino]-2-methoxyphenoxy]methyl]anilino]-5-oxopentan-2-yl]disulfanyl]pentanamide
PubChem CID145028876
Molecular FormulaC54H64N6O10S2
Molecular Weight1021.27 g/mol
Exact Mass1020.41
IUPAC Name4-[[5-[3-[[(2R)-3-benzyl-2-hydroxy-7-methoxy-4-methyl-5-oxo-2,3-dihydro-1H-1,4-benzodiazepin-8-yl]oxymethyl]-5-[[4-formyl-5-[[hydroxy-(1-methyl-2,3-dihydroindol-2-yl)methyl]amino]-2-methoxyphenoxy]methyl]anilino]-5-oxopentan-2-yl]disulfanyl]pentanamide
SMILESCOc1cc(C=O)c(NC(O)C2Cc3ccccc3N2C)cc1OCc1cc(COc2cc3c(cc2OC)C(=O)N(C)C(Cc2ccccc2)[C@@H](O)N3)cc(NC(=O)CCC(C)SSC(C)CCC(N)=O)c1
InChIInChI=1S/C54H64N6O10S2/c1-32(16-18-50(55)62)71-72-33(2)17-19-51(63)56-39-21-35(30-69-48-27-41(38(29-61)25-46(48)67-5)57-53(65)45-24-37-14-10-11-15-43(37)59(45)3)20-36(22-39)31-70-49-28-42-40(26-47(49)68-6)54(66)60(4)44(52(64)58-42)23-34-12-8-7-9-13-34/h7-15,20-22,25-29,32-33,44-45,52-53,57-58,64-65H,16-19,23-24,30-31H2,1-6H3,(H2,55,62)(H,56,63)/t32?,33?,44?,45?,52-,53?/m1/s1
InChIKeyQQULVTGNGXCZTE-KRMRJIIRSA-N
XLogP8.04
TPSA214.25 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds24
Heavy Atoms72
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001021.27
LogP ≤ 58.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 4-[[5-[3-[[(2R)-3-benzyl-2-hydroxy-7-methoxy-4-methyl-5-oxo-2,3-dihydro-1H-1,4-benzodiazepin-8-yl]oxymethyl]-5-[[4-formyl-5-[[hydroxy-(1-methyl-2,3-dihydroindol-2-yl)methyl]amino]-2-methoxyphenoxy]methyl]anilino]-5-oxopentan-2-yl]disulfanyl]pentanamide 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

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
4-[[1-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[5-[(1,5-dimethyl-2,3-dihydroindol-2-yl)methylamino]-4-formyl-2-methoxyphenoxy]methyl]anilino]-1-oxopropan-2-yl]disulfanyl]-N-pentan-3-ylpentanamide
CID 145028860
N-[3-[[(12aS)-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]-3-[[4-(methylamino)-4-oxobutyl]disulfanyl]butanamide
CID 145028854
4-[[3-[[(5aS)-2-methoxy-12-oxo-5a,6-dihydro-5H-indolo[2,1-b]quinazolin-3-yl]oxymethyl]-5-nitrophenyl]methoxy]-2-[(1,4-dimethyl-2,3-dihydroindol-2-yl)methylamino]-5-methoxybenzaldehyde
CID 126493407
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-[3-[[(12aS)-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]-3-[[4-oxo-4-(pentan-3-ylamino)butyl]disulfanyl]butanamide
CID 145028812
methyl 2-[[5-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-5-oxopentan-2-yl]disulfanyl]-5-oxoheptane-4-sulfonate
CID 158028427
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-[[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
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
(4R)-N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylamino)phenoxy]methyl]phenyl]-4-methylsulfanylpentanamide
CID 121458885
N-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]pentanamide
CID 157449377

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[3-[[(2R)-3-benzyl-2-hydroxy-7-methoxy-4-methyl-5-oxo-2,3-dihydro-1H-1,4-benzodiazepin-8-yl]oxymethyl]-5-[[4-formyl-5-[[hydroxy-(1-methyl-2,3-dihydroindol-2-yl)methyl]amino]-2-methoxyphenoxy]methyl]anilino]-5-oxopentan-2-yl]disulfanyl]pentanamide?
The IUPAC name of 4-[[5-[3-[[(2R)-3-benzyl-2-hydroxy-7-methoxy-4-methyl-5-oxo-2,3-dihydro-1H-1,4-benzodiazepin-8-yl]oxymethyl]-5-[[4-formyl-5-[[hydroxy-(1-methyl-2,3-dihydroindol-2-yl)methyl]amino]-2-methoxyphenoxy]methyl]anilino]-5-oxopentan-2-yl]disulfanyl]pentanamide (CID 145028876) is 4-[[5-[3-[[(2R)-3-benzyl-2-hydroxy-7-methoxy-4-methyl-5-oxo-2,3-dihydro-1H-1,4-benzodiazepin-8-yl]oxymethyl]-5-[[4-formyl-5-[[hydroxy-(1-methyl-2,3-dihydroindol-2-yl)methyl]amino]-2-methoxyphenoxy]methyl]anilino]-5-oxopentan-2-yl]disulfanyl]pentanamide.
What is the SMILES notation for 4-[[5-[3-[[(2R)-3-benzyl-2-hydroxy-7-methoxy-4-methyl-5-oxo-2,3-dihydro-1H-1,4-benzodiazepin-8-yl]oxymethyl]-5-[[4-formyl-5-[[hydroxy-(1-methyl-2,3-dihydroindol-2-yl)methyl]amino]-2-methoxyphenoxy]methyl]anilino]-5-oxopentan-2-yl]disulfanyl]pentanamide?
The canonical SMILES for 4-[[5-[3-[[(2R)-3-benzyl-2-hydroxy-7-methoxy-4-methyl-5-oxo-2,3-dihydro-1H-1,4-benzodiazepin-8-yl]oxymethyl]-5-[[4-formyl-5-[[hydroxy-(1-methyl-2,3-dihydroindol-2-yl)methyl]amino]-2-methoxyphenoxy]methyl]anilino]-5-oxopentan-2-yl]disulfanyl]pentanamide is COc1cc(C=O)c(NC(O)C2Cc3ccccc3N2C)cc1OCc1cc(COc2cc3c(cc2OC)C(=O)N(C)C(Cc2ccccc2)[C@@H](O)N3)cc(NC(=O)CCC(C)SSC(C)CCC(N)=O)c1.
What is the InChIKey of 4-[[5-[3-[[(2R)-3-benzyl-2-hydroxy-7-methoxy-4-methyl-5-oxo-2,3-dihydro-1H-1,4-benzodiazepin-8-yl]oxymethyl]-5-[[4-formyl-5-[[hydroxy-(1-methyl-2,3-dihydroindol-2-yl)methyl]amino]-2-methoxyphenoxy]methyl]anilino]-5-oxopentan-2-yl]disulfanyl]pentanamide?
The InChIKey is QQULVTGNGXCZTE-KRMRJIIRSA-N. The full InChI is InChI=1S/C54H64N6O10S2/c1-32(16-18-50(55)62)71-72-33(2)17-19-51(63)56-39-21-35(30-69-48-27-41(38(29-61)25-46(48)67-5)57-53(65)45-24-37-14-10-11-15-43(37)59(45)3)20-36(22-39)31-70-49-28-42-40(26-47(49)68-6)54(66)60(4)44(52(64)58-42)23-34-12-8-7-9-13-34/h7-15,20-22,25-29,32-33,44-45,52-53,57-58,64-65H,16-19,23-24,30-31H2,1-6H3,(H2,55,62)(H,56,63)/t32?,33?,44?,45?,52-,53?/m1/s1.
What are the key properties of 4-[[5-[3-[[(2R)-3-benzyl-2-hydroxy-7-methoxy-4-methyl-5-oxo-2,3-dihydro-1H-1,4-benzodiazepin-8-yl]oxymethyl]-5-[[4-formyl-5-[[hydroxy-(1-methyl-2,3-dihydroindol-2-yl)methyl]amino]-2-methoxyphenoxy]methyl]anilino]-5-oxopentan-2-yl]disulfanyl]pentanamide?
4-[[5-[3-[[(2R)-3-benzyl-2-hydroxy-7-methoxy-4-methyl-5-oxo-2,3-dihydro-1H-1,4-benzodiazepin-8-yl]oxymethyl]-5-[[4-formyl-5-[[hydroxy-(1-methyl-2,3-dihydroindol-2-yl)methyl]amino]-2-methoxyphenoxy]methyl]anilino]-5-oxopentan-2-yl]disulfanyl]pentanamide has a molecular weight of 1021.27 g/mol, XLogP of 8.04, 24 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[3-[[(2R)-3-benzyl-2-hydroxy-7-methoxy-4-methyl-5-oxo-2,3-dihydro-1H-1,4-benzodiazepin-8-yl]oxymethyl]-5-[[4-formyl-5-[[hydroxy-(1-methyl-2,3-dihydroindol-2-yl)methyl]amino]-2-methoxyphenoxy]methyl]anilino]-5-oxopentan-2-yl]disulfanyl]pentanamide is sourced from PubChem (CID 145028876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).