(3S)-3-[[[(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methoxycarbonylamino]methyl]-5-methylhexanoic acid

C29H46N2O6 — CID 122583872

IUPAC(3S)-3-[[[(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methoxycarbonylamino]methyl]-5-methylhexanoic acid
SMILESCOc1cc2c(cc1OC)[C@H]1C[C@@H](COC(=O)NC[C@H](CC(=O)O)CC(C)C)[C@H](CC(C)C)CN1CC2
InChIInChI=1S/C29H46N2O6/c1-18(2)9-20(11-28(32)33)15-30-29(34)37-17-23-12-25-24-14-27(36-6)26(35-5)13-21(24)7-8-31(25)16-22(23)10-19(3)4/h13-14,18-20,22-23,25H,7-12,15-17H2,1-6H3,(H,30,34)(H,32,33)/t20-,22+,23-,25+/m0/s1
InChIKeyLKLTYMJQQHPARX-FEVSWUGISA-N
MW518.70 g/mol
LogP5.15
Rot. Bonds12

About (3S)-3-[[[(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methoxycarbonylamino]methyl]-5-methylhexanoic acid

(3S)-3-[[[(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methoxycarbonylamino]methyl]-5-methylhexanoic acid (PubChem CID 122583872) has the molecular formula C29H46N2O6 and a molecular weight of 518.70 g/mol. Its IUPAC name is (3S)-3-[[[(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methoxycarbonylamino]methyl]-5-methylhexanoic acid.

Molecular Properties

Compound Name(3S)-3-[[[(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methoxycarbonylamino]methyl]-5-methylhexanoic acid
PubChem CID122583872
Molecular FormulaC29H46N2O6
Molecular Weight518.70 g/mol
Exact Mass518.34
IUPAC Name(3S)-3-[[[(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methoxycarbonylamino]methyl]-5-methylhexanoic acid
SMILESCOc1cc2c(cc1OC)[C@H]1C[C@@H](COC(=O)NC[C@H](CC(=O)O)CC(C)C)[C@H](CC(C)C)CN1CC2
InChIInChI=1S/C29H46N2O6/c1-18(2)9-20(11-28(32)33)15-30-29(34)37-17-23-12-25-24-14-27(36-6)26(35-5)13-21(24)7-8-31(25)16-22(23)10-19(3)4/h13-14,18-20,22-23,25H,7-12,15-17H2,1-6H3,(H,30,34)(H,32,33)/t20-,22+,23-,25+/m0/s1
InChIKeyLKLTYMJQQHPARX-FEVSWUGISA-N
XLogP5.15
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.70
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S)-3-[[[(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methoxycarbonylamino]methyl]-5-methylhexanoic acid with MolForge

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Related Compounds

[9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl acetate
CID 153375131
2-[[(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methoxycarbonyl-methylamino]-4-methylpentanoic acid
CID 122583915
4-[[9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methoxy]-3,3-dimethyl-4-oxobutanoic acid
CID 147052331
2-[[9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methoxycarbonyl-methylamino]propanoic acid
CID 153375132
[(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl 1-benzylazetidine-3-carboxylate
CID 140743836
[(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methanol;5-[[(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methoxy]-3,3-dimethyl-5-oxopentanoic acid
CID 159378855
4-[[(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methoxycarbonyl-methylamino]butanoic acid
CID 122583913
2-[1-[2-[[9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methoxy]-2-oxoethyl]cyclopentyl]acetic acid
CID 149037895
(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2-carboxylic acid
CID 118302028
2-amino-4-[(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-3-methylbutanoic acid
CID 129278930
[(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl 2-pyrrolidin-3-ylacetate
CID 140743832
9,10-dimethoxy-2-(2-methylpropoxymethyl)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
CID 148765656

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[[(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methoxycarbonylamino]methyl]-5-methylhexanoic acid?
The IUPAC name of (3S)-3-[[[(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methoxycarbonylamino]methyl]-5-methylhexanoic acid (CID 122583872) is (3S)-3-[[[(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methoxycarbonylamino]methyl]-5-methylhexanoic acid.
What is the SMILES notation for (3S)-3-[[[(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methoxycarbonylamino]methyl]-5-methylhexanoic acid?
The canonical SMILES for (3S)-3-[[[(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methoxycarbonylamino]methyl]-5-methylhexanoic acid is COc1cc2c(cc1OC)[C@H]1C[C@@H](COC(=O)NC[C@H](CC(=O)O)CC(C)C)[C@H](CC(C)C)CN1CC2.
What is the InChIKey of (3S)-3-[[[(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methoxycarbonylamino]methyl]-5-methylhexanoic acid?
The InChIKey is LKLTYMJQQHPARX-FEVSWUGISA-N. The full InChI is InChI=1S/C29H46N2O6/c1-18(2)9-20(11-28(32)33)15-30-29(34)37-17-23-12-25-24-14-27(36-6)26(35-5)13-21(24)7-8-31(25)16-22(23)10-19(3)4/h13-14,18-20,22-23,25H,7-12,15-17H2,1-6H3,(H,30,34)(H,32,33)/t20-,22+,23-,25+/m0/s1.
What are the key properties of (3S)-3-[[[(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methoxycarbonylamino]methyl]-5-methylhexanoic acid?
(3S)-3-[[[(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methoxycarbonylamino]methyl]-5-methylhexanoic acid has a molecular weight of 518.70 g/mol, XLogP of 5.15, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[[(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methoxycarbonylamino]methyl]-5-methylhexanoic acid is sourced from PubChem (CID 122583872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).