(6aS,8R)-3-[5-[4-[2-[ethoxy(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]pentoxy]-8-hydroxy-2-methoxy-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

C35H48N4O10S — CID 91477519

IUPAC(6aS,8R)-3-[5-[4-[2-[ethoxy(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]pentoxy]-8-hydroxy-2-methoxy-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCCOC(SCC)C1CCCN1C(=O)c1cc(OC)c(OCCCCCOc2cc3c(cc2OC)C(=O)N2C[C@H](O)C[C@H]2CN3)cc1[N+](=O)[O-]
InChIInChI=1S/C35H48N4O10S/c1-5-47-35(50-6-2)27-11-10-12-37(27)34(42)25-17-30(46-4)32(19-28(25)39(43)44)49-14-9-7-8-13-48-31-18-26-24(16-29(31)45-3)33(41)38-21-23(40)15-22(38)20-36-26/h16-19,22-23,27,35-36,40H,5-15,20-21H2,1-4H3/t22-,23+,27?,35?/m0/s1
InChIKeyBQGALOVVLMSFLE-BPOLYPLNSA-N
MW716.85 g/mol
LogP4.96
Rot. Bonds17

About (6aS,8R)-3-[5-[4-[2-[ethoxy(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]pentoxy]-8-hydroxy-2-methoxy-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

(6aS,8R)-3-[5-[4-[2-[ethoxy(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]pentoxy]-8-hydroxy-2-methoxy-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 91477519) has the molecular formula C35H48N4O10S and a molecular weight of 716.85 g/mol. Its IUPAC name is (6aS,8R)-3-[5-[4-[2-[ethoxy(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]pentoxy]-8-hydroxy-2-methoxy-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

Compound Name(6aS,8R)-3-[5-[4-[2-[ethoxy(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]pentoxy]-8-hydroxy-2-methoxy-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
PubChem CID91477519
Molecular FormulaC35H48N4O10S
Molecular Weight716.85 g/mol
Exact Mass716.31
IUPAC Name(6aS,8R)-3-[5-[4-[2-[ethoxy(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]pentoxy]-8-hydroxy-2-methoxy-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCCOC(SCC)C1CCCN1C(=O)c1cc(OC)c(OCCCCCOc2cc3c(cc2OC)C(=O)N2C[C@H](O)C[C@H]2CN3)cc1[N+](=O)[O-]
InChIInChI=1S/C35H48N4O10S/c1-5-47-35(50-6-2)27-11-10-12-37(27)34(42)25-17-30(46-4)32(19-28(25)39(43)44)49-14-9-7-8-13-48-31-18-26-24(16-29(31)45-3)33(41)38-21-23(40)15-22(38)20-36-26/h16-19,22-23,27,35-36,40H,5-15,20-21H2,1-4H3/t22-,23+,27?,35?/m0/s1
InChIKeyBQGALOVVLMSFLE-BPOLYPLNSA-N
XLogP4.96
TPSA162.17 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.85
LogP ≤ 54.96
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-(7-bromoheptoxy)-5-methoxy-2-nitrophenyl]-[2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]methanone
CID 77259395
[4-(2-bromoethoxy)-5-methoxy-2-nitrophenyl]-[(2S)-2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]methanone
CID 67282754
[(2S)-2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]-[5-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]-2-nitrophenyl]methanone
CID 102244894
[(6aS,8R)-3-[4-[4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]butoxy]-2-methoxy-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl] acetate
CID 18714162
[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]-[4-(5-bromopentoxy)-5-methoxy-2-nitrophenyl]methanone
CID 46901957
[(2S)-2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]-[4-[3-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]oxypropoxy]-5-methoxy-2-nitrophenyl]methanone
CID 91119596
4-[4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]butanoic acid
CID 10505106
[2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]-(2-nitrophenyl)methanone
CID 66877893
(2S)-1-[4-[4-[[(6aS)-2-methoxy-11-oxo-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butoxy]-2-amino-5-methoxybenzoyl]pyrrolidine-2-carbaldehyde
CID 87591367
(6aS)-3-[3-[5-amino-4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxyphenoxy]propoxy]-2-methoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 12016549
(2S)-1-[4-(5-bromopentoxy)-5-methoxy-2-nitrobenzoyl]pyrrolidine-2-carbaldehyde
CID 87591493
[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]-[4-(methoxymethoxy)-5-methyl-2-nitrophenyl]methanone
CID 88530602

Frequently Asked Questions

What is the IUPAC name of (6aS,8R)-3-[5-[4-[2-[ethoxy(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]pentoxy]-8-hydroxy-2-methoxy-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The IUPAC name of (6aS,8R)-3-[5-[4-[2-[ethoxy(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]pentoxy]-8-hydroxy-2-methoxy-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 91477519) is (6aS,8R)-3-[5-[4-[2-[ethoxy(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]pentoxy]-8-hydroxy-2-methoxy-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.
What is the SMILES notation for (6aS,8R)-3-[5-[4-[2-[ethoxy(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]pentoxy]-8-hydroxy-2-methoxy-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The canonical SMILES for (6aS,8R)-3-[5-[4-[2-[ethoxy(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]pentoxy]-8-hydroxy-2-methoxy-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is CCOC(SCC)C1CCCN1C(=O)c1cc(OC)c(OCCCCCOc2cc3c(cc2OC)C(=O)N2C[C@H](O)C[C@H]2CN3)cc1[N+](=O)[O-].
What is the InChIKey of (6aS,8R)-3-[5-[4-[2-[ethoxy(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]pentoxy]-8-hydroxy-2-methoxy-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The InChIKey is BQGALOVVLMSFLE-BPOLYPLNSA-N. The full InChI is InChI=1S/C35H48N4O10S/c1-5-47-35(50-6-2)27-11-10-12-37(27)34(42)25-17-30(46-4)32(19-28(25)39(43)44)49-14-9-7-8-13-48-31-18-26-24(16-29(31)45-3)33(41)38-21-23(40)15-22(38)20-36-26/h16-19,22-23,27,35-36,40H,5-15,20-21H2,1-4H3/t22-,23+,27?,35?/m0/s1.
What are the key properties of (6aS,8R)-3-[5-[4-[2-[ethoxy(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]pentoxy]-8-hydroxy-2-methoxy-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
(6aS,8R)-3-[5-[4-[2-[ethoxy(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]pentoxy]-8-hydroxy-2-methoxy-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 716.85 g/mol, XLogP of 4.96, 17 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,8R)-3-[5-[4-[2-[ethoxy(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]pentoxy]-8-hydroxy-2-methoxy-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 91477519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).