N-[(12aS)-9-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-3-yl]-4-methyl-4-(methyldisulfanyl)pentanamide

C24H29N3O4S2 — CID 153042857

IUPACN-[(12aS)-9-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-3-yl]-4-methyl-4-(methyldisulfanyl)pentanamide
SMILESCOc1cc2c(cc1O)NC[C@@H]1Cc3ccc(NC(=O)CCC(C)(C)SSC)cc3N1C2=O
InChIInChI=1S/C24H29N3O4S2/c1-24(2,33-32-4)8-7-22(29)26-15-6-5-14-9-16-13-25-18-12-20(28)21(31-3)11-17(18)23(30)27(16)19(14)10-15/h5-6,10-12,16,25,28H,7-9,13H2,1-4H3,(H,26,29)/t16-/m0/s1
InChIKeyVGANFPSYWKVFBH-INIZCTEOSA-N
MW487.65 g/mol
LogP4.91
Rot. Bonds7

About N-[(12aS)-9-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-3-yl]-4-methyl-4-(methyldisulfanyl)pentanamide

N-[(12aS)-9-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-3-yl]-4-methyl-4-(methyldisulfanyl)pentanamide (PubChem CID 153042857) has the molecular formula C24H29N3O4S2 and a molecular weight of 487.65 g/mol. Its IUPAC name is N-[(12aS)-9-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-3-yl]-4-methyl-4-(methyldisulfanyl)pentanamide.

Molecular Properties

Compound NameN-[(12aS)-9-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-3-yl]-4-methyl-4-(methyldisulfanyl)pentanamide
PubChem CID153042857
Molecular FormulaC24H29N3O4S2
Molecular Weight487.65 g/mol
Exact Mass487.16
IUPAC NameN-[(12aS)-9-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-3-yl]-4-methyl-4-(methyldisulfanyl)pentanamide
SMILESCOc1cc2c(cc1O)NC[C@@H]1Cc3ccc(NC(=O)CCC(C)(C)SSC)cc3N1C2=O
InChIInChI=1S/C24H29N3O4S2/c1-24(2,33-32-4)8-7-22(29)26-15-6-5-14-9-16-13-25-18-12-20(28)21(31-3)11-17(18)23(30)27(16)19(14)10-15/h5-6,10-12,16,25,28H,7-9,13H2,1-4H3,(H,26,29)/t16-/m0/s1
InChIKeyVGANFPSYWKVFBH-INIZCTEOSA-N
XLogP4.91
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.65
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze N-[(12aS)-9-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-3-yl]-4-methyl-4-(methyldisulfanyl)pentanamide with MolForge

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Related Compounds

N-[9-[5-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]pentoxy]-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-3-yl]-4-methyl-4-(methyldisulfanyl)pentanamide
CID 129299113
methyl 4-[(9-hydroxy-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-3-yl)amino]-4-oxobutanoate
CID 59440215
1-[[5-[[(12aS)-9-[3-[[(6aS)-9-ethenyl-2-methoxy-11-oxo-8-[(Z)-prop-1-enyl]-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-3-yl]amino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-4-oxopentane-3-sulfonic acid
CID 139443973
6-hydroxy-5-methoxy-1,9-diazatetracyclo[10.7.0.03,8.014,19]nonadeca-3,5,7,14,16,18-hexaen-2-one
CID 163445536
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
3-[[5-[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]-2-methyl-5-oxopentan-2-yl]disulfanyl]-2-[[2-(ethylaminooxy)acetyl]amino]propanoic acid
CID 147566006
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-[[4-[4-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-benzothiophene-2-carboxylate
CID 142617252
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
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
(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
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

Frequently Asked Questions

What is the IUPAC name of N-[(12aS)-9-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-3-yl]-4-methyl-4-(methyldisulfanyl)pentanamide?
The IUPAC name of N-[(12aS)-9-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-3-yl]-4-methyl-4-(methyldisulfanyl)pentanamide (CID 153042857) is N-[(12aS)-9-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-3-yl]-4-methyl-4-(methyldisulfanyl)pentanamide.
What is the SMILES notation for N-[(12aS)-9-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-3-yl]-4-methyl-4-(methyldisulfanyl)pentanamide?
The canonical SMILES for N-[(12aS)-9-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-3-yl]-4-methyl-4-(methyldisulfanyl)pentanamide is COc1cc2c(cc1O)NC[C@@H]1Cc3ccc(NC(=O)CCC(C)(C)SSC)cc3N1C2=O.
What is the InChIKey of N-[(12aS)-9-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-3-yl]-4-methyl-4-(methyldisulfanyl)pentanamide?
The InChIKey is VGANFPSYWKVFBH-INIZCTEOSA-N. The full InChI is InChI=1S/C24H29N3O4S2/c1-24(2,33-32-4)8-7-22(29)26-15-6-5-14-9-16-13-25-18-12-20(28)21(31-3)11-17(18)23(30)27(16)19(14)10-15/h5-6,10-12,16,25,28H,7-9,13H2,1-4H3,(H,26,29)/t16-/m0/s1.
What are the key properties of N-[(12aS)-9-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-3-yl]-4-methyl-4-(methyldisulfanyl)pentanamide?
N-[(12aS)-9-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-3-yl]-4-methyl-4-(methyldisulfanyl)pentanamide has a molecular weight of 487.65 g/mol, XLogP of 4.91, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(12aS)-9-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-3-yl]-4-methyl-4-(methyldisulfanyl)pentanamide is sourced from PubChem (CID 153042857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).