tert-butyl (6S,6aS)-6-hydroxy-2-methoxy-3-[4-[[5-(1-methoxy-2-methyl-1-oxopropan-2-yl)-1-methylpyrrol-3-yl]amino]-3,3-dimethyl-4-oxobutoxy]-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

C34H48N4O9 — CID 71018088

IUPACtert-butyl (6S,6aS)-6-hydroxy-2-methoxy-3-[4-[[5-(1-methoxy-2-methyl-1-oxopropan-2-yl)-1-methylpyrrol-3-yl]amino]-3,3-dimethyl-4-oxobutoxy]-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
SMILESCOC(=O)C(C)(C)c1cc(NC(=O)C(C)(C)CCOc2cc3c(cc2OC)C(=O)N2CCC[C@H]2[C@H](O)N3C(=O)OC(C)(C)C)cn1C
InChIInChI=1S/C34H48N4O9/c1-32(2,3)47-31(43)38-23-18-25(24(44-9)17-21(23)27(39)37-14-11-12-22(37)28(38)40)46-15-13-33(4,5)29(41)35-20-16-26(36(8)19-20)34(6,7)30(42)45-10/h16-19,22,28,40H,11-15H2,1-10H3,(H,35,41)/t22-,28-/m0/s1
InChIKeyZZQVBIDAOPZYEN-DWACAAAGSA-N
MW656.78 g/mol
LogP4.60
Rot. Bonds9

About tert-butyl (6S,6aS)-6-hydroxy-2-methoxy-3-[4-[[5-(1-methoxy-2-methyl-1-oxopropan-2-yl)-1-methylpyrrol-3-yl]amino]-3,3-dimethyl-4-oxobutoxy]-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

tert-butyl (6S,6aS)-6-hydroxy-2-methoxy-3-[4-[[5-(1-methoxy-2-methyl-1-oxopropan-2-yl)-1-methylpyrrol-3-yl]amino]-3,3-dimethyl-4-oxobutoxy]-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 71018088) has the molecular formula C34H48N4O9 and a molecular weight of 656.78 g/mol. Its IUPAC name is tert-butyl (6S,6aS)-6-hydroxy-2-methoxy-3-[4-[[5-(1-methoxy-2-methyl-1-oxopropan-2-yl)-1-methylpyrrol-3-yl]amino]-3,3-dimethyl-4-oxobutoxy]-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (6S,6aS)-6-hydroxy-2-methoxy-3-[4-[[5-(1-methoxy-2-methyl-1-oxopropan-2-yl)-1-methylpyrrol-3-yl]amino]-3,3-dimethyl-4-oxobutoxy]-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
PubChem CID71018088
Molecular FormulaC34H48N4O9
Molecular Weight656.78 g/mol
Exact Mass656.34
IUPAC Nametert-butyl (6S,6aS)-6-hydroxy-2-methoxy-3-[4-[[5-(1-methoxy-2-methyl-1-oxopropan-2-yl)-1-methylpyrrol-3-yl]amino]-3,3-dimethyl-4-oxobutoxy]-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
SMILESCOC(=O)C(C)(C)c1cc(NC(=O)C(C)(C)CCOc2cc3c(cc2OC)C(=O)N2CCC[C@H]2[C@H](O)N3C(=O)OC(C)(C)C)cn1C
InChIInChI=1S/C34H48N4O9/c1-32(2,3)47-31(43)38-23-18-25(24(44-9)17-21(23)27(39)37-14-11-12-22(37)28(38)40)46-15-13-33(4,5)29(41)35-20-16-26(36(8)19-20)34(6,7)30(42)45-10/h16-19,22,28,40H,11-15H2,1-10H3,(H,35,41)/t22-,28-/m0/s1
InChIKeyZZQVBIDAOPZYEN-DWACAAAGSA-N
XLogP4.60
TPSA148.87 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.78
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl (6S,6aS)-6-hydroxy-2-methoxy-3-[4-[[5-(1-methoxy-2-methyl-1-oxopropan-2-yl)-1-methylpyrrol-3-yl]amino]-3,3-dimethyl-4-oxobutoxy]-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S,6aS)-6-hydroxy-2-methoxy-3-[4-[[5-(1-methoxy-2-methyl-1-oxopropan-2-yl)-1-methylpyrrol-3-yl]amino]-3,3-dimethyl-4-oxobutoxy]-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?
The IUPAC name of tert-butyl (6S,6aS)-6-hydroxy-2-methoxy-3-[4-[[5-(1-methoxy-2-methyl-1-oxopropan-2-yl)-1-methylpyrrol-3-yl]amino]-3,3-dimethyl-4-oxobutoxy]-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 71018088) is tert-butyl (6S,6aS)-6-hydroxy-2-methoxy-3-[4-[[5-(1-methoxy-2-methyl-1-oxopropan-2-yl)-1-methylpyrrol-3-yl]amino]-3,3-dimethyl-4-oxobutoxy]-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.
What is the SMILES notation for tert-butyl (6S,6aS)-6-hydroxy-2-methoxy-3-[4-[[5-(1-methoxy-2-methyl-1-oxopropan-2-yl)-1-methylpyrrol-3-yl]amino]-3,3-dimethyl-4-oxobutoxy]-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?
The canonical SMILES for tert-butyl (6S,6aS)-6-hydroxy-2-methoxy-3-[4-[[5-(1-methoxy-2-methyl-1-oxopropan-2-yl)-1-methylpyrrol-3-yl]amino]-3,3-dimethyl-4-oxobutoxy]-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is COC(=O)C(C)(C)c1cc(NC(=O)C(C)(C)CCOc2cc3c(cc2OC)C(=O)N2CCC[C@H]2[C@H](O)N3C(=O)OC(C)(C)C)cn1C.
What is the InChIKey of tert-butyl (6S,6aS)-6-hydroxy-2-methoxy-3-[4-[[5-(1-methoxy-2-methyl-1-oxopropan-2-yl)-1-methylpyrrol-3-yl]amino]-3,3-dimethyl-4-oxobutoxy]-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?
The InChIKey is ZZQVBIDAOPZYEN-DWACAAAGSA-N. The full InChI is InChI=1S/C34H48N4O9/c1-32(2,3)47-31(43)38-23-18-25(24(44-9)17-21(23)27(39)37-14-11-12-22(37)28(38)40)46-15-13-33(4,5)29(41)35-20-16-26(36(8)19-20)34(6,7)30(42)45-10/h16-19,22,28,40H,11-15H2,1-10H3,(H,35,41)/t22-,28-/m0/s1.
What are the key properties of tert-butyl (6S,6aS)-6-hydroxy-2-methoxy-3-[4-[[5-(1-methoxy-2-methyl-1-oxopropan-2-yl)-1-methylpyrrol-3-yl]amino]-3,3-dimethyl-4-oxobutoxy]-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?
tert-butyl (6S,6aS)-6-hydroxy-2-methoxy-3-[4-[[5-(1-methoxy-2-methyl-1-oxopropan-2-yl)-1-methylpyrrol-3-yl]amino]-3,3-dimethyl-4-oxobutoxy]-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate has a molecular weight of 656.78 g/mol, XLogP of 4.60, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6S,6aS)-6-hydroxy-2-methoxy-3-[4-[[5-(1-methoxy-2-methyl-1-oxopropan-2-yl)-1-methylpyrrol-3-yl]amino]-3,3-dimethyl-4-oxobutoxy]-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 71018088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).