4-[[(12aS)-9-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethylsulfanylmethoxy]-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-2-yl]oxy]-4-oxobutanoic acid

C40H36N4O10S — CID 134170627

IUPAC4-[[(12aS)-9-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethylsulfanylmethoxy]-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-2-yl]oxy]-4-oxobutanoic acid
SMILESCOc1cc2c(cc1OCSCOc1cc3c(cc1OC)C(=O)N1c4ccccc4C[C@H]1CN3)N=C[C@@H]1Cc3cc(OC(=O)CCC(=O)O)ccc3N1C2=O
InChIInChI=1S/C40H36N4O10S/c1-50-33-14-27-29(41-18-24-11-22-5-3-4-6-31(22)43(24)39(27)48)16-35(33)52-20-55-21-53-36-17-30-28(15-34(36)51-2)40(49)44-25(19-42-30)12-23-13-26(7-8-32(23)44)54-38(47)10-9-37(45)46/h3-8,13-17,19,24-25,41H,9-12,18,20-21H2,1-2H3,(H,45,46)/t24-,25-/m0/s1
InChIKeyIWMOJLOBBMAMDD-DQEYMECFSA-N
MW764.81 g/mol
LogP5.86
Rot. Bonds12

About 4-[[(12aS)-9-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethylsulfanylmethoxy]-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-2-yl]oxy]-4-oxobutanoic acid

4-[[(12aS)-9-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethylsulfanylmethoxy]-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-2-yl]oxy]-4-oxobutanoic acid (PubChem CID 134170627) has the molecular formula C40H36N4O10S and a molecular weight of 764.81 g/mol. Its IUPAC name is 4-[[(12aS)-9-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethylsulfanylmethoxy]-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-2-yl]oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(12aS)-9-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethylsulfanylmethoxy]-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-2-yl]oxy]-4-oxobutanoic acid
PubChem CID134170627
Molecular FormulaC40H36N4O10S
Molecular Weight764.81 g/mol
Exact Mass764.22
IUPAC Name4-[[(12aS)-9-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethylsulfanylmethoxy]-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-2-yl]oxy]-4-oxobutanoic acid
SMILESCOc1cc2c(cc1OCSCOc1cc3c(cc1OC)C(=O)N1c4ccccc4C[C@H]1CN3)N=C[C@@H]1Cc3cc(OC(=O)CCC(=O)O)ccc3N1C2=O
InChIInChI=1S/C40H36N4O10S/c1-50-33-14-27-29(41-18-24-11-22-5-3-4-6-31(22)43(24)39(27)48)16-35(33)52-20-55-21-53-36-17-30-28(15-34(36)51-2)40(49)44-25(19-42-30)12-23-13-26(7-8-32(23)44)54-38(47)10-9-37(45)46/h3-8,13-17,19,24-25,41H,9-12,18,20-21H2,1-2H3,(H,45,46)/t24-,25-/m0/s1
InChIKeyIWMOJLOBBMAMDD-DQEYMECFSA-N
XLogP5.86
TPSA165.53 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500764.81
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 4-[[(12aS)-9-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethylsulfanylmethoxy]-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-2-yl]oxy]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

CID 162186385
CID 162186385
(12aS)-9-[(E)-2-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-methyl-4-oxohept-2-enoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 126589858
9-[3-[(9-ethenyl-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-8-methoxy-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 91564838
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
(12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[2-methyl-4-(2-methyl-4-oxopentan-2-yl)oxybutan-2-yl]oxyphenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 126589692
2-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]acetic acid
CID 158530633
(2,5-dioxopyrrolidin-1-yl) 4-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-methylanilino]butanoate
CID 88917779
(12aS)-8,9-dimethoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 90260204
methyl (E)-4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]-3-methylbut-2-enoate
CID 90260047
(12aS)-9-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]propoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 46869221
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
8-methoxy-9-(2-methylidenebut-3-enoxy)-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 90768707

Frequently Asked Questions

What is the IUPAC name of 4-[[(12aS)-9-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethylsulfanylmethoxy]-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-2-yl]oxy]-4-oxobutanoic acid?
The IUPAC name of 4-[[(12aS)-9-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethylsulfanylmethoxy]-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-2-yl]oxy]-4-oxobutanoic acid (CID 134170627) is 4-[[(12aS)-9-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethylsulfanylmethoxy]-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-2-yl]oxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(12aS)-9-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethylsulfanylmethoxy]-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-2-yl]oxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(12aS)-9-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethylsulfanylmethoxy]-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-2-yl]oxy]-4-oxobutanoic acid is COc1cc2c(cc1OCSCOc1cc3c(cc1OC)C(=O)N1c4ccccc4C[C@H]1CN3)N=C[C@@H]1Cc3cc(OC(=O)CCC(=O)O)ccc3N1C2=O.
What is the InChIKey of 4-[[(12aS)-9-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethylsulfanylmethoxy]-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-2-yl]oxy]-4-oxobutanoic acid?
The InChIKey is IWMOJLOBBMAMDD-DQEYMECFSA-N. The full InChI is InChI=1S/C40H36N4O10S/c1-50-33-14-27-29(41-18-24-11-22-5-3-4-6-31(22)43(24)39(27)48)16-35(33)52-20-55-21-53-36-17-30-28(15-34(36)51-2)40(49)44-25(19-42-30)12-23-13-26(7-8-32(23)44)54-38(47)10-9-37(45)46/h3-8,13-17,19,24-25,41H,9-12,18,20-21H2,1-2H3,(H,45,46)/t24-,25-/m0/s1.
What are the key properties of 4-[[(12aS)-9-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethylsulfanylmethoxy]-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-2-yl]oxy]-4-oxobutanoic acid?
4-[[(12aS)-9-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethylsulfanylmethoxy]-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-2-yl]oxy]-4-oxobutanoic acid has a molecular weight of 764.81 g/mol, XLogP of 5.86, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(12aS)-9-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethylsulfanylmethoxy]-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-2-yl]oxy]-4-oxobutanoic acid is sourced from PubChem (CID 134170627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).