(2S)-2-[[2-[(1R,9R,10S,12R)-4,10-dihydroxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]acetyl]amino]propanoic acid

C22H28N2O6 — CID 77107156

IUPAC(2S)-2-[[2-[(1R,9R,10S,12R)-4,10-dihydroxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]acetyl]amino]propanoic acid
SMILESC[C@H](NC(=O)C[C@H]1C[C@@]2(O)[C@H]3Cc4ccc(O)cc4[C@@]2(CCN3C)CC1=O)C(=O)O
InChIInChI=1S/C22H28N2O6/c1-12(20(28)29)23-19(27)8-14-10-22(30)18-7-13-3-4-15(25)9-16(13)21(22,11-17(14)26)5-6-24(18)2/h3-4,9,12,14,18,25,30H,5-8,10-11H2,1-2H3,(H,23,27)(H,28,29)/t12-,14-,18+,21+,22+/m0/s1
InChIKeyXNPGYMNIOBCBJA-KPTFUQOLSA-N
MW416.47 g/mol
LogP0.58
Rot. Bonds4

About (2S)-2-[[2-[(1R,9R,10S,12R)-4,10-dihydroxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]acetyl]amino]propanoic acid

(2S)-2-[[2-[(1R,9R,10S,12R)-4,10-dihydroxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]acetyl]amino]propanoic acid (PubChem CID 77107156) has the molecular formula C22H28N2O6 and a molecular weight of 416.47 g/mol. Its IUPAC name is (2S)-2-[[2-[(1R,9R,10S,12R)-4,10-dihydroxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[(1R,9R,10S,12R)-4,10-dihydroxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]acetyl]amino]propanoic acid
PubChem CID77107156
Molecular FormulaC22H28N2O6
Molecular Weight416.47 g/mol
Exact Mass416.19
IUPAC Name(2S)-2-[[2-[(1R,9R,10S,12R)-4,10-dihydroxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]acetyl]amino]propanoic acid
SMILESC[C@H](NC(=O)C[C@H]1C[C@@]2(O)[C@H]3Cc4ccc(O)cc4[C@@]2(CCN3C)CC1=O)C(=O)O
InChIInChI=1S/C22H28N2O6/c1-12(20(28)29)23-19(27)8-14-10-22(30)18-7-13-3-4-15(25)9-16(13)21(22,11-17(14)26)5-6-24(18)2/h3-4,9,12,14,18,25,30H,5-8,10-11H2,1-2H3,(H,23,27)(H,28,29)/t12-,14-,18+,21+,22+/m0/s1
InChIKeyXNPGYMNIOBCBJA-KPTFUQOLSA-N
XLogP0.58
TPSA127.17 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 50.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[2-[(1R,9R,10S,12R)-4,10-dihydroxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]acetyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(1R,9R,10S,12R)-4,10-dihydroxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]acetyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[2-[(1R,9R,10S,12R)-4,10-dihydroxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]acetyl]amino]propanoic acid (CID 77107156) is (2S)-2-[[2-[(1R,9R,10S,12R)-4,10-dihydroxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]acetyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-[(1R,9R,10S,12R)-4,10-dihydroxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]acetyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[2-[(1R,9R,10S,12R)-4,10-dihydroxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]acetyl]amino]propanoic acid is C[C@H](NC(=O)C[C@H]1C[C@@]2(O)[C@H]3Cc4ccc(O)cc4[C@@]2(CCN3C)CC1=O)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[(1R,9R,10S,12R)-4,10-dihydroxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]acetyl]amino]propanoic acid?
The InChIKey is XNPGYMNIOBCBJA-KPTFUQOLSA-N. The full InChI is InChI=1S/C22H28N2O6/c1-12(20(28)29)23-19(27)8-14-10-22(30)18-7-13-3-4-15(25)9-16(13)21(22,11-17(14)26)5-6-24(18)2/h3-4,9,12,14,18,25,30H,5-8,10-11H2,1-2H3,(H,23,27)(H,28,29)/t12-,14-,18+,21+,22+/m0/s1.
What are the key properties of (2S)-2-[[2-[(1R,9R,10S,12R)-4,10-dihydroxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]acetyl]amino]propanoic acid?
(2S)-2-[[2-[(1R,9R,10S,12R)-4,10-dihydroxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]acetyl]amino]propanoic acid has a molecular weight of 416.47 g/mol, XLogP of 0.58, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[(1R,9R,10S,12R)-4,10-dihydroxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]acetyl]amino]propanoic acid is sourced from PubChem (CID 77107156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).