[1-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]triazol-4-yl]methyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C39H43N5O9 — CID 127046480

IUPAC[1-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]triazol-4-yl]methyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](n1cc(COC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)OC(C)(C)C)nn1)CC2
InChIInChI=1S/C39H43N5O9/c1-39(2,3)53-38(47)41-29(16-23-19-40-28-11-9-8-10-25(23)28)37(46)52-21-24-20-44(43-42-24)30-14-12-22-17-33(49-5)35(50-6)36(51-7)34(22)26-13-15-32(48-4)31(45)18-27(26)30/h8-11,13,15,17-20,29-30,40H,12,14,16,21H2,1-7H3,(H,41,47)/t29-,30-/m0/s1
InChIKeyLWOKRPHFBCWZRZ-KYJUHHDHSA-N
MW725.80 g/mol
LogP5.54
Rot. Bonds11

About [1-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]triazol-4-yl]methyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

[1-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]triazol-4-yl]methyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 127046480) has the molecular formula C39H43N5O9 and a molecular weight of 725.80 g/mol. Its IUPAC name is [1-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]triazol-4-yl]methyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Name[1-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]triazol-4-yl]methyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID127046480
Molecular FormulaC39H43N5O9
Molecular Weight725.80 g/mol
Exact Mass725.31
IUPAC Name[1-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]triazol-4-yl]methyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](n1cc(COC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)OC(C)(C)C)nn1)CC2
InChIInChI=1S/C39H43N5O9/c1-39(2,3)53-38(47)41-29(16-23-19-40-28-11-9-8-10-25(23)28)37(46)52-21-24-20-44(43-42-24)30-14-12-22-17-33(49-5)35(50-6)36(51-7)34(22)26-13-15-32(48-4)31(45)18-27(26)30/h8-11,13,15,17-20,29-30,40H,12,14,16,21H2,1-7H3,(H,41,47)/t29-,30-/m0/s1
InChIKeyLWOKRPHFBCWZRZ-KYJUHHDHSA-N
XLogP5.54
TPSA165.12 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500725.80
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze [1-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]triazol-4-yl]methyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate with MolForge

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Related Compounds

[1-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)triazol-4-yl]methyl dodecanoate
CID 75219466
benzyl 3-[1-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]triazol-4-yl]propanoate
CID 127046671
benzyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10318477
methyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 15755404
prop-2-enyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11210113
tert-butyl N-[(2R)-1-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 131724766
(2,3,4,5,6-pentachlorophenyl) (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 14991683
1-hydroxypyrrolidine-2,5-dione;(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 131723745
benzyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylpentanoate
CID 14462471
tert-butyl N-[(2S)-1-[2-(9H-fluoren-9-ylmethoxycarbonyl)hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 68958640
tert-butyl N-[(2R)-1-hydrazinyl-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 7109658
phenacyl (2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10982742

Frequently Asked Questions

What is the IUPAC name of [1-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]triazol-4-yl]methyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of [1-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]triazol-4-yl]methyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 127046480) is [1-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]triazol-4-yl]methyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for [1-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]triazol-4-yl]methyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for [1-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]triazol-4-yl]methyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](n1cc(COC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)OC(C)(C)C)nn1)CC2.
What is the InChIKey of [1-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]triazol-4-yl]methyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is LWOKRPHFBCWZRZ-KYJUHHDHSA-N. The full InChI is InChI=1S/C39H43N5O9/c1-39(2,3)53-38(47)41-29(16-23-19-40-28-11-9-8-10-25(23)28)37(46)52-21-24-20-44(43-42-24)30-14-12-22-17-33(49-5)35(50-6)36(51-7)34(22)26-13-15-32(48-4)31(45)18-27(26)30/h8-11,13,15,17-20,29-30,40H,12,14,16,21H2,1-7H3,(H,41,47)/t29-,30-/m0/s1.
What are the key properties of [1-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]triazol-4-yl]methyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
[1-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]triazol-4-yl]methyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 725.80 g/mol, XLogP of 5.54, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]triazol-4-yl]methyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 127046480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).