[(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

C36H46N4O11S2 — CID 18714162

IUPAC[(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
SMILESCCSC(SCC)[C@@H]1CCCN1C(=O)c1cc(OC)c(OCCCCOc2cc3c(cc2OC)C(=O)N2C[C@H](OC(C)=O)C[C@H]2C(=O)N3)cc1[N+](=O)[O-]
InChIInChI=1S/C36H46N4O11S2/c1-6-52-36(53-7-2)26-11-10-12-38(26)35(44)24-17-30(48-5)32(19-27(24)40(45)46)50-14-9-8-13-49-31-18-25-23(16-29(31)47-4)34(43)39-20-22(51-21(3)41)15-28(39)33(42)37-25/h16-19,22,26,28,36H,6-15,20H2,1-5H3,(H,37,42)/t22-,26+,28+/m1/s1
InChIKeyPWOBZRVZDHSILZ-ZEZZXZOMSA-N
MW774.91 g/mol
LogP5.39
Rot. Bonds17

About [(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

[(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 (PubChem CID 18714162) has the molecular formula C36H46N4O11S2 and a molecular weight of 774.91 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID18714162
Molecular FormulaC36H46N4O11S2
Molecular Weight774.91 g/mol
Exact Mass774.26
IUPAC Name[(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
SMILESCCSC(SCC)[C@@H]1CCCN1C(=O)c1cc(OC)c(OCCCCOc2cc3c(cc2OC)C(=O)N2C[C@H](OC(C)=O)C[C@H]2C(=O)N3)cc1[N+](=O)[O-]
InChIInChI=1S/C36H46N4O11S2/c1-6-52-36(53-7-2)26-11-10-12-38(26)35(44)24-17-30(48-5)32(19-27(24)40(45)46)50-14-9-8-13-49-31-18-25-23(16-29(31)47-4)34(43)39-20-22(51-21(3)41)15-28(39)33(42)37-25/h16-19,22,26,28,36H,6-15,20H2,1-5H3,(H,37,42)/t22-,26+,28+/m1/s1
InChIKeyPWOBZRVZDHSILZ-ZEZZXZOMSA-N
XLogP5.39
TPSA176.08 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500774.91
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'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'}

Analyze [(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 with MolForge

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Related Compounds

[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]-[4-(5-bromopentoxy)-5-methoxy-2-nitrophenyl]methanone
CID 46901957
(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
4-[4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]butanoic acid
CID 10505106
(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
[4-(7-bromoheptoxy)-5-methoxy-2-nitrophenyl]-[2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]methanone
CID 77259395
[(2S)-2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]-[5-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]-2-nitrophenyl]methanone
CID 102244894
(E)-3-[4-[3-[4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]propoxy]-3-methoxyphenyl]-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one
CID 46934360
[4-(2-bromoethoxy)-5-methoxy-2-nitrophenyl]-[(2S)-2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]methanone
CID 67282754
[(2S)-2-[bis(ethylsulfanyl)methyl]-4-fluoropyrrolidin-1-yl]-[4-(3-bromopropoxy)-5-methoxy-2-nitrophenyl]methanone
CID 45258524
[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]-[4-(methoxymethoxy)-5-methyl-2-nitrophenyl]methanone
CID 88530602
methyl 5-[5-amino-4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentanoate
CID 101111489
(6aS,8R)-2-butoxy-8-hydroxy-3-methoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 90433222

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCSC(SCC)[C@@H]1CCCN1C(=O)c1cc(OC)c(OCCCCOc2cc3c(cc2OC)C(=O)N2C[C@H](OC(C)=O)C[C@H]2C(=O)N3)cc1[N+](=O)[O-].
What is the InChIKey of [(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?
The InChIKey is PWOBZRVZDHSILZ-ZEZZXZOMSA-N. The full InChI is InChI=1S/C36H46N4O11S2/c1-6-52-36(53-7-2)26-11-10-12-38(26)35(44)24-17-30(48-5)32(19-27(24)40(45)46)50-14-9-8-13-49-31-18-25-23(16-29(31)47-4)34(43)39-20-22(51-21(3)41)15-28(39)33(42)37-25/h16-19,22,26,28,36H,6-15,20H2,1-5H3,(H,37,42)/t22-,26+,28+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 774.91 g/mol, XLogP of 5.39, 17 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 18714162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).