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

C49H57N5O11S3 — CID 139443973

IUPAC1-[[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
SMILESC=CC1=C(/C=C\C)C[C@H]2CNc3cc(OCCCOc4cc5c(cc4OC)C(=O)N4c6cc(NC(=O)CCC(C)(C)SSCCC(C(C)=O)S(=O)(=O)O)ccc6C[C@H]4C=N5)c(OC)cc3C(=O)N12
InChIInChI=1S/C49H57N5O11S3/c1-8-11-30-20-33-27-50-37-25-43(41(62-6)23-35(37)47(57)53(33)39(30)9-2)64-17-10-18-65-44-26-38-36(24-42(44)63-7)48(58)54-34(28-51-38)21-31-12-13-32(22-40(31)54)52-46(56)14-16-49(4,5)67-66-19-15-45(29(3)55)68(59,60)61/h8-9,11-13,22-26,28,33-34,45,50H,2,10,14-21,27H2,1,3-7H3,(H,52,56)(H,59,60,61)/b11-8-/t33-,34-,45?/m0/s1
InChIKeyRMKFXIDRHLGAKN-YSIRVUIHSA-N
MW988.22 g/mol
LogP8.61
Rot. Bonds21

About 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

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 (PubChem CID 139443973) has the molecular formula C49H57N5O11S3 and a molecular weight of 988.22 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[[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
PubChem CID139443973
Molecular FormulaC49H57N5O11S3
Molecular Weight988.22 g/mol
Exact Mass987.32
IUPAC Name1-[[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
SMILESC=CC1=C(/C=C\C)C[C@H]2CNc3cc(OCCCOc4cc5c(cc4OC)C(=O)N4c6cc(NC(=O)CCC(C)(C)SSCCC(C(C)=O)S(=O)(=O)O)ccc6C[C@H]4C=N5)c(OC)cc3C(=O)N12
InChIInChI=1S/C49H57N5O11S3/c1-8-11-30-20-33-27-50-37-25-43(41(62-6)23-35(37)47(57)53(33)39(30)9-2)64-17-10-18-65-44-26-38-36(24-42(44)63-7)48(58)54-34(28-51-38)21-31-12-13-32(22-40(31)54)52-46(56)14-16-49(4,5)67-66-19-15-45(29(3)55)68(59,60)61/h8-9,11-13,22-26,28,33-34,45,50H,2,10,14-21,27H2,1,3-7H3,(H,52,56)(H,59,60,61)/b11-8-/t33-,34-,45?/m0/s1
InChIKeyRMKFXIDRHLGAKN-YSIRVUIHSA-N
XLogP8.61
TPSA202.47 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500988.22
LogP ≤ 58.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

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': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

4-[[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]-1-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-1-oxobutane-2-sulfonic acid
CID 118912683
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
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
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
4-[[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]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-1-amino-1-oxobutane-2-sulfonic acid
CID 88951782
4-[[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]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-1-(3-cyclopentylpentan-3-ylamino)-1-oxobutane-2-sulfonic acid
CID 144964484
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
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
4-[4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methyl-N-[4-[[4-methyl-4-(methyldisulfanyl)pentanoyl]amino]phenyl]imidazole-2-carboxamide
CID 155566255
N-[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]-4-[[4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutyl]disulfanyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-4-methylpentanamide
CID 118912725
4-[[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]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-N-(2,5-dioxopyrrol-1-yl)butanamide
CID 146181373
4-[[5-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[5-amino-2-methoxy-4-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]phenoxy]methyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-1-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-1-oxobutane-2-sulfonic acid
CID 135259411

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC1=C(/C=C\C)C[C@H]2CNc3cc(OCCCOc4cc5c(cc4OC)C(=O)N4c6cc(NC(=O)CCC(C)(C)SSCCC(C(C)=O)S(=O)(=O)O)ccc6C[C@H]4C=N5)c(OC)cc3C(=O)N12.
What is the InChIKey of 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?
The InChIKey is RMKFXIDRHLGAKN-YSIRVUIHSA-N. The full InChI is InChI=1S/C49H57N5O11S3/c1-8-11-30-20-33-27-50-37-25-43(41(62-6)23-35(37)47(57)53(33)39(30)9-2)64-17-10-18-65-44-26-38-36(24-42(44)63-7)48(58)54-34(28-51-38)21-31-12-13-32(22-40(31)54)52-46(56)14-16-49(4,5)67-66-19-15-45(29(3)55)68(59,60)61/h8-9,11-13,22-26,28,33-34,45,50H,2,10,14-21,27H2,1,3-7H3,(H,52,56)(H,59,60,61)/b11-8-/t33-,34-,45?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 988.22 g/mol, XLogP of 8.61, 21 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139443973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).