(2S)-2-amino-5-[(2S)-1-[[(1S,2S,6R,14R)-2,9-dihydroxy-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-1-oxopropan-2-yl]oxy-5-oxopentanoic acid

C26H32N2O9 — CID 122681255

IUPAC(2S)-2-amino-5-[(2S)-1-[[(1S,2S,6R,14R)-2,9-dihydroxy-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-1-oxopropan-2-yl]oxy-5-oxopentanoic acid
SMILESC[C@H](OC(=O)CC[C@H](N)C(=O)O)C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCCN3C)[C@H]1O5
InChIInChI=1S/C26H32N2O9/c1-13(35-19(30)7-5-15(27)23(31)32)24(33)36-17-8-10-26(34)18-12-14-4-6-16(29)21-20(14)25(26,22(17)37-21)9-3-11-28(18)2/h4,6,8,13,15,18,22,29,34H,3,5,7,9-12,27H2,1-2H3,(H,31,32)/t13-,15-,18+,22-,25-,26+/m0/s1
InChIKeyXWAVGQOOYNXSEP-UUHWGUDWSA-N
MW516.55 g/mol
LogP0.73
Rot. Bonds7

About (2S)-2-amino-5-[(2S)-1-[[(1S,2S,6R,14R)-2,9-dihydroxy-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-1-oxopropan-2-yl]oxy-5-oxopentanoic acid

(2S)-2-amino-5-[(2S)-1-[[(1S,2S,6R,14R)-2,9-dihydroxy-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-1-oxopropan-2-yl]oxy-5-oxopentanoic acid (PubChem CID 122681255) has the molecular formula C26H32N2O9 and a molecular weight of 516.55 g/mol. Its IUPAC name is (2S)-2-amino-5-[(2S)-1-[[(1S,2S,6R,14R)-2,9-dihydroxy-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-1-oxopropan-2-yl]oxy-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-[(2S)-1-[[(1S,2S,6R,14R)-2,9-dihydroxy-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-1-oxopropan-2-yl]oxy-5-oxopentanoic acid
PubChem CID122681255
Molecular FormulaC26H32N2O9
Molecular Weight516.55 g/mol
Exact Mass516.21
IUPAC Name(2S)-2-amino-5-[(2S)-1-[[(1S,2S,6R,14R)-2,9-dihydroxy-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-1-oxopropan-2-yl]oxy-5-oxopentanoic acid
SMILESC[C@H](OC(=O)CC[C@H](N)C(=O)O)C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCCN3C)[C@H]1O5
InChIInChI=1S/C26H32N2O9/c1-13(35-19(30)7-5-15(27)23(31)32)24(33)36-17-8-10-26(34)18-12-14-4-6-16(29)21-20(14)25(26,22(17)37-21)9-3-11-28(18)2/h4,6,8,13,15,18,22,29,34H,3,5,7,9-12,27H2,1-2H3,(H,31,32)/t13-,15-,18+,22-,25-,26+/m0/s1
InChIKeyXWAVGQOOYNXSEP-UUHWGUDWSA-N
XLogP0.73
TPSA168.85 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.55
LogP ≤ 50.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (2S)-2-amino-5-[(2S)-1-[[(1S,2S,6R,14R)-2,9-dihydroxy-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-1-oxopropan-2-yl]oxy-5-oxopentanoic acid with MolForge

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Related Compounds

(2R,3R)-4-[(2S)-1-[[(1S,2S,6R,14R)-2,9-dihydroxy-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-1-oxopropan-2-yl]oxy-2,3-dihydroxy-4-oxobutanoic acid
CID 122681257
(4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) 2-(3-aminopropanoyloxy)propanoate
CID 122670338
[(2S)-1-[(2S)-1-[[(1S,2S,6R,14R)-2,9-dihydroxy-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] octadecanoate
CID 122681220
1-O-[(2S)-1-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] 4-O-tert-butyl butanedioate
CID 129177209
(2R,3R)-4-[(2S)-1-[[(4S,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-2,3-dihydroxy-4-oxobutanoic acid
CID 140789219
[(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[3-[[(2S)-2-hydroxypropanoyl]amino]propanoyloxy]propanoate
CID 129181096
(3S)-4-[(2S)-1-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-3-amino-4-oxobutanoic acid;methane
CID 159932042
bis[(2S)-1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] butanedioate
CID 122670647
[(2S)-1-[[(4R,4aS,7aR)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] (2S)-2-acetyloxypropanoate
CID 129184819
(2S)-4-[(2S)-1-[[(4S,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-2-acetyloxy-4-oxobutanoic acid
CID 140789143
5-[[1-[1-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]amino]-4-amino-5-oxopentanoic acid
CID 122671182
[(2S)-1-[[(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] (2S)-2-phenylpropanoate
CID 129175337

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[(2S)-1-[[(1S,2S,6R,14R)-2,9-dihydroxy-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-1-oxopropan-2-yl]oxy-5-oxopentanoic acid?
The IUPAC name of (2S)-2-amino-5-[(2S)-1-[[(1S,2S,6R,14R)-2,9-dihydroxy-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-1-oxopropan-2-yl]oxy-5-oxopentanoic acid (CID 122681255) is (2S)-2-amino-5-[(2S)-1-[[(1S,2S,6R,14R)-2,9-dihydroxy-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-1-oxopropan-2-yl]oxy-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-amino-5-[(2S)-1-[[(1S,2S,6R,14R)-2,9-dihydroxy-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-1-oxopropan-2-yl]oxy-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-amino-5-[(2S)-1-[[(1S,2S,6R,14R)-2,9-dihydroxy-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-1-oxopropan-2-yl]oxy-5-oxopentanoic acid is C[C@H](OC(=O)CC[C@H](N)C(=O)O)C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCCN3C)[C@H]1O5.
What is the InChIKey of (2S)-2-amino-5-[(2S)-1-[[(1S,2S,6R,14R)-2,9-dihydroxy-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-1-oxopropan-2-yl]oxy-5-oxopentanoic acid?
The InChIKey is XWAVGQOOYNXSEP-UUHWGUDWSA-N. The full InChI is InChI=1S/C26H32N2O9/c1-13(35-19(30)7-5-15(27)23(31)32)24(33)36-17-8-10-26(34)18-12-14-4-6-16(29)21-20(14)25(26,22(17)37-21)9-3-11-28(18)2/h4,6,8,13,15,18,22,29,34H,3,5,7,9-12,27H2,1-2H3,(H,31,32)/t13-,15-,18+,22-,25-,26+/m0/s1.
What are the key properties of (2S)-2-amino-5-[(2S)-1-[[(1S,2S,6R,14R)-2,9-dihydroxy-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-1-oxopropan-2-yl]oxy-5-oxopentanoic acid?
(2S)-2-amino-5-[(2S)-1-[[(1S,2S,6R,14R)-2,9-dihydroxy-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-1-oxopropan-2-yl]oxy-5-oxopentanoic acid has a molecular weight of 516.55 g/mol, XLogP of 0.73, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-[(2S)-1-[[(1S,2S,6R,14R)-2,9-dihydroxy-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-1-oxopropan-2-yl]oxy-5-oxopentanoic acid is sourced from PubChem (CID 122681255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).