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

C57H68N6O8S2 — CID 145028860

IUPAC4-[[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
SMILESCCC(CC)NC(=O)CCC(C)SSC(C)C(=O)Nc1cc(COc2cc(NCC3Cc4cc(C)ccc4N3C)c(C=O)cc2OC)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CN3)c1
InChIInChI=1S/C57H68N6O8S2/c1-9-42(10-2)60-55(65)18-16-35(4)72-73-36(5)56(66)61-43-21-37(32-70-53-27-47(41(31-64)25-51(53)68-7)58-29-44-24-40-19-34(3)15-17-49(40)62(44)6)20-38(22-43)33-71-54-28-48-46(26-52(54)69-8)57(67)63-45(30-59-48)23-39-13-11-12-14-50(39)63/h11-15,17,19-22,25-28,31,35-36,42,44-45,58-59H,9-10,16,18,23-24,29-30,32-33H2,1-8H3,(H,60,65)(H,61,66)/t35?,36?,44?,45-/m0/s1
InChIKeyIDWDWBOKZNZYNN-WUEPLELLSA-N
MW1029.34 g/mol
LogP10.63
Rot. Bonds23

About 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

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 (PubChem CID 145028860) has the molecular formula C57H68N6O8S2 and a molecular weight of 1029.34 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[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
PubChem CID145028860
Molecular FormulaC57H68N6O8S2
Molecular Weight1029.34 g/mol
Exact Mass1028.45
IUPAC Name4-[[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
SMILESCCC(CC)NC(=O)CCC(C)SSC(C)C(=O)Nc1cc(COc2cc(NCC3Cc4cc(C)ccc4N3C)c(C=O)cc2OC)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CN3)c1
InChIInChI=1S/C57H68N6O8S2/c1-9-42(10-2)60-55(65)18-16-35(4)72-73-36(5)56(66)61-43-21-37(32-70-53-27-47(41(31-64)25-51(53)68-7)58-29-44-24-40-19-34(3)15-17-49(40)62(44)6)20-38(22-43)33-71-54-28-48-46(26-52(54)69-8)57(67)63-45(30-59-48)23-39-13-11-12-14-50(39)63/h11-15,17,19-22,25-28,31,35-36,42,44-45,58-59H,9-10,16,18,23-24,29-30,32-33H2,1-8H3,(H,60,65)(H,61,66)/t35?,36?,44?,45-/m0/s1
InChIKeyIDWDWBOKZNZYNN-WUEPLELLSA-N
XLogP10.63
TPSA159.80 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds23
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001029.34
LogP ≤ 510.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

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'}

Analyze 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 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-[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
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-[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-[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
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-[(2S)-1-[[1-[3-[[2-methoxy-4-methyl-5-(methylideneamino)phenoxy]methyl]-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]-1-oxopropan-2-yl]hexanamide
CID 134445040
(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
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
(2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-1-[[(2S)-1-[3,5-bis[[(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 164803645
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-(ethenoxymethyl)anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-6-oxoheptanamide
CID 155018322
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(CC)NC(=O)CCC(C)SSC(C)C(=O)Nc1cc(COc2cc(NCC3Cc4cc(C)ccc4N3C)c(C=O)cc2OC)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CN3)c1.
What is the InChIKey of 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?
The InChIKey is IDWDWBOKZNZYNN-WUEPLELLSA-N. The full InChI is InChI=1S/C57H68N6O8S2/c1-9-42(10-2)60-55(65)18-16-35(4)72-73-36(5)56(66)61-43-21-37(32-70-53-27-47(41(31-64)25-51(53)68-7)58-29-44-24-40-19-34(3)15-17-49(40)62(44)6)20-38(22-43)33-71-54-28-48-46(26-52(54)69-8)57(67)63-45(30-59-48)23-39-13-11-12-14-50(39)63/h11-15,17,19-22,25-28,31,35-36,42,44-45,58-59H,9-10,16,18,23-24,29-30,32-33H2,1-8H3,(H,60,65)(H,61,66)/t35?,36?,44?,45-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 1029.34 g/mol, XLogP of 10.63, 23 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145028860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).