tert-butyl-methyl-diphenyl-λ4-sulfane;2-(8-hydroxy-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)acetic acid;propane

C34H44N2O5S — CID 143249455

IUPACtert-butyl-methyl-diphenyl-λ4-sulfane;2-(8-hydroxy-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)acetic acid;propane
SMILESCC(C)(C)S(C)(c1ccccc1)c1ccccc1.CCC.O=C(O)CN1C(=O)C2CC(O)CN2C(=O)c2ccccc21
InChIInChI=1S/C17H22S.C14H14N2O5.C3H8/c1-17(2,3)18(4,15-11-7-5-8-12-15)16-13-9-6-10-14-16;17-8-5-11-14(21)16(7-12(18)19)10-4-2-1-3-9(10)13(20)15(11)6-8;1-3-2/h5-14H,1-4H3;1-4,8,11,17H,5-7H2,(H,18,19);3H2,1-2H3
InChIKeyLLYQNTSHDLMVDT-UHFFFAOYSA-N
MW592.80 g/mol
LogP6.45
Rot. Bonds4

About tert-butyl-methyl-diphenyl-λ4-sulfane;2-(8-hydroxy-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)acetic acid;propane

tert-butyl-methyl-diphenyl-λ4-sulfane;2-(8-hydroxy-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)acetic acid;propane (PubChem CID 143249455) has the molecular formula C34H44N2O5S and a molecular weight of 592.80 g/mol. Its IUPAC name is tert-butyl-methyl-diphenyl-λ4-sulfane;2-(8-hydroxy-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)acetic acid;propane.

Molecular Properties

Compound Nametert-butyl-methyl-diphenyl-λ4-sulfane;2-(8-hydroxy-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)acetic acid;propane
PubChem CID143249455
Molecular FormulaC34H44N2O5S
Molecular Weight592.80 g/mol
Exact Mass592.30
IUPAC Nametert-butyl-methyl-diphenyl-λ4-sulfane;2-(8-hydroxy-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)acetic acid;propane
SMILESCC(C)(C)S(C)(c1ccccc1)c1ccccc1.CCC.O=C(O)CN1C(=O)C2CC(O)CN2C(=O)c2ccccc21
InChIInChI=1S/C17H22S.C14H14N2O5.C3H8/c1-17(2,3)18(4,15-11-7-5-8-12-15)16-13-9-6-10-14-16;17-8-5-11-14(21)16(7-12(18)19)10-4-2-1-3-9(10)13(20)15(11)6-8;1-3-2/h5-14H,1-4H3;1-4,8,11,17H,5-7H2,(H,18,19);3H2,1-2H3
InChIKeyLLYQNTSHDLMVDT-UHFFFAOYSA-N
XLogP6.45
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.80
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,6-dimethylphenyl)-2-(8-hydroxy-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)acetamide
CID 73257177
1-(2-ethylsulfonylphenyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 43453509
2-[(1S,11S)-12-(benzenesulfonyl)-10-oxo-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-9-yl]acetic acid
CID 75410042
ethyl 2-(6,12-dioxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-5-yl)acetate
CID 73256906
4-hydroxy-1-(2-propylsulfonylphenyl)pyrrolidine-2-carboxylic acid
CID 43453608
2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-benzhydrylacetamide
CID 44777693
methyl 2-[[2-(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)acetyl]amino]acetate
CID 163081378
(6aS)-5-(2-oxo-2-pyrrolidin-1-ylethyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 7442534
2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(3-methylbutyl)acetamide
CID 71692277
N-(4-tert-butyl-1,3-thiazol-2-yl)-2-(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)acetamide
CID 71831330
1-tert-butylsulfonyl-5-phenylpyrrolidin-3-ol
CID 168788077
5-benzyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 16653478

Frequently Asked Questions

What is the IUPAC name of tert-butyl-methyl-diphenyl-λ4-sulfane;2-(8-hydroxy-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)acetic acid;propane?
The IUPAC name of tert-butyl-methyl-diphenyl-λ4-sulfane;2-(8-hydroxy-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)acetic acid;propane (CID 143249455) is tert-butyl-methyl-diphenyl-λ4-sulfane;2-(8-hydroxy-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)acetic acid;propane.
What is the SMILES notation for tert-butyl-methyl-diphenyl-λ4-sulfane;2-(8-hydroxy-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)acetic acid;propane?
The canonical SMILES for tert-butyl-methyl-diphenyl-λ4-sulfane;2-(8-hydroxy-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)acetic acid;propane is CC(C)(C)S(C)(c1ccccc1)c1ccccc1.CCC.O=C(O)CN1C(=O)C2CC(O)CN2C(=O)c2ccccc21.
What is the InChIKey of tert-butyl-methyl-diphenyl-λ4-sulfane;2-(8-hydroxy-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)acetic acid;propane?
The InChIKey is LLYQNTSHDLMVDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22S.C14H14N2O5.C3H8/c1-17(2,3)18(4,15-11-7-5-8-12-15)16-13-9-6-10-14-16;17-8-5-11-14(21)16(7-12(18)19)10-4-2-1-3-9(10)13(20)15(11)6-8;1-3-2/h5-14H,1-4H3;1-4,8,11,17H,5-7H2,(H,18,19);3H2,1-2H3.
What are the key properties of tert-butyl-methyl-diphenyl-λ4-sulfane;2-(8-hydroxy-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)acetic acid;propane?
tert-butyl-methyl-diphenyl-λ4-sulfane;2-(8-hydroxy-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)acetic acid;propane has a molecular weight of 592.80 g/mol, XLogP of 6.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-methyl-diphenyl-λ4-sulfane;2-(8-hydroxy-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)acetic acid;propane is sourced from PubChem (CID 143249455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).