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

C26H34N2O6 — CID 77106750

IUPAC(2S)-2-[[2-[(1R,9R,10S,12R)-17-(cyclopropylmethyl)-10-hydroxy-4-methoxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]acetyl]amino]propanoic acid
SMILESCOc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)C[C@H](CC(=O)N[C@@H](C)C(=O)O)C(=O)C3
InChIInChI=1S/C26H34N2O6/c1-15(24(31)32)27-23(30)10-18-12-26(33)22-9-17-5-6-19(34-2)11-20(17)25(26,13-21(18)29)7-8-28(22)14-16-3-4-16/h5-6,11,15-16,18,22,33H,3-4,7-10,12-14H2,1-2H3,(H,27,30)(H,31,32)/t15-,18-,22+,25+,26+/m0/s1
InChIKeyVVHGLEXPTPLGAN-MELISLKJSA-N
MW470.57 g/mol
LogP1.66
Rot. Bonds7

About (2S)-2-[[2-[(1R,9R,10S,12R)-17-(cyclopropylmethyl)-10-hydroxy-4-methoxy-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)-17-(cyclopropylmethyl)-10-hydroxy-4-methoxy-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 77106750) has the molecular formula C26H34N2O6 and a molecular weight of 470.57 g/mol. Its IUPAC name is (2S)-2-[[2-[(1R,9R,10S,12R)-17-(cyclopropylmethyl)-10-hydroxy-4-methoxy-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)-17-(cyclopropylmethyl)-10-hydroxy-4-methoxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]acetyl]amino]propanoic acid
PubChem CID77106750
Molecular FormulaC26H34N2O6
Molecular Weight470.57 g/mol
Exact Mass470.24
IUPAC Name(2S)-2-[[2-[(1R,9R,10S,12R)-17-(cyclopropylmethyl)-10-hydroxy-4-methoxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]acetyl]amino]propanoic acid
SMILESCOc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)C[C@H](CC(=O)N[C@@H](C)C(=O)O)C(=O)C3
InChIInChI=1S/C26H34N2O6/c1-15(24(31)32)27-23(30)10-18-12-26(33)22-9-17-5-6-19(34-2)11-20(17)25(26,13-21(18)29)7-8-28(22)14-16-3-4-16/h5-6,11,15-16,18,22,33H,3-4,7-10,12-14H2,1-2H3,(H,27,30)(H,31,32)/t15-,18-,22+,25+,26+/m0/s1
InChIKeyVVHGLEXPTPLGAN-MELISLKJSA-N
XLogP1.66
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[2-[(1R,9R,10S,12R)-17-(cyclopropylmethyl)-10-hydroxy-4-methoxy-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)-17-(cyclopropylmethyl)-10-hydroxy-4-methoxy-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)-17-(cyclopropylmethyl)-10-hydroxy-4-methoxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]acetyl]amino]propanoic acid (CID 77106750) is (2S)-2-[[2-[(1R,9R,10S,12R)-17-(cyclopropylmethyl)-10-hydroxy-4-methoxy-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)-17-(cyclopropylmethyl)-10-hydroxy-4-methoxy-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)-17-(cyclopropylmethyl)-10-hydroxy-4-methoxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]acetyl]amino]propanoic acid is COc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)C[C@H](CC(=O)N[C@@H](C)C(=O)O)C(=O)C3.
What is the InChIKey of (2S)-2-[[2-[(1R,9R,10S,12R)-17-(cyclopropylmethyl)-10-hydroxy-4-methoxy-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 VVHGLEXPTPLGAN-MELISLKJSA-N. The full InChI is InChI=1S/C26H34N2O6/c1-15(24(31)32)27-23(30)10-18-12-26(33)22-9-17-5-6-19(34-2)11-20(17)25(26,13-21(18)29)7-8-28(22)14-16-3-4-16/h5-6,11,15-16,18,22,33H,3-4,7-10,12-14H2,1-2H3,(H,27,30)(H,31,32)/t15-,18-,22+,25+,26+/m0/s1.
What are the key properties of (2S)-2-[[2-[(1R,9R,10S,12R)-17-(cyclopropylmethyl)-10-hydroxy-4-methoxy-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)-17-(cyclopropylmethyl)-10-hydroxy-4-methoxy-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 470.57 g/mol, XLogP of 1.66, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[(1R,9R,10S,12R)-17-(cyclopropylmethyl)-10-hydroxy-4-methoxy-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 77106750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).