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

C25H32N2O6 — CID 77106751

IUPAC(2S)-2-[[2-[(1R,9R,10S,12R)-17-(cyclopropylmethyl)-4,10-dihydroxy-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(CCN3CC2CC2)CC1=O)C(=O)O
InChIInChI=1S/C25H32N2O6/c1-14(23(31)32)26-22(30)9-17-11-25(33)21-8-16-4-5-18(28)10-19(16)24(25,12-20(17)29)6-7-27(21)13-15-2-3-15/h4-5,10,14-15,17,21,28,33H,2-3,6-9,11-13H2,1H3,(H,26,30)(H,31,32)/t14-,17-,21+,24+,25+/m0/s1
InChIKeyXJIVENQJWIEECJ-YSHMZDJXSA-N
MW456.54 g/mol
LogP1.36
Rot. Bonds6

About (2S)-2-[[2-[(1R,9R,10S,12R)-17-(cyclopropylmethyl)-4,10-dihydroxy-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)-4,10-dihydroxy-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 77106751) has the molecular formula C25H32N2O6 and a molecular weight of 456.54 g/mol. Its IUPAC name is (2S)-2-[[2-[(1R,9R,10S,12R)-17-(cyclopropylmethyl)-4,10-dihydroxy-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)-4,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]acetyl]amino]propanoic acid
PubChem CID77106751
Molecular FormulaC25H32N2O6
Molecular Weight456.54 g/mol
Exact Mass456.23
IUPAC Name(2S)-2-[[2-[(1R,9R,10S,12R)-17-(cyclopropylmethyl)-4,10-dihydroxy-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(CCN3CC2CC2)CC1=O)C(=O)O
InChIInChI=1S/C25H32N2O6/c1-14(23(31)32)26-22(30)9-17-11-25(33)21-8-16-4-5-18(28)10-19(16)24(25,12-20(17)29)6-7-27(21)13-15-2-3-15/h4-5,10,14-15,17,21,28,33H,2-3,6-9,11-13H2,1H3,(H,26,30)(H,31,32)/t14-,17-,21+,24+,25+/m0/s1
InChIKeyXJIVENQJWIEECJ-YSHMZDJXSA-N
XLogP1.36
TPSA127.17 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 51.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[2-[(1R,9R,10S,12R)-17-(cyclopropylmethyl)-4,10-dihydroxy-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)-4,10-dihydroxy-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)-4,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]acetyl]amino]propanoic acid (CID 77106751) is (2S)-2-[[2-[(1R,9R,10S,12R)-17-(cyclopropylmethyl)-4,10-dihydroxy-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)-4,10-dihydroxy-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)-4,10-dihydroxy-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(CCN3CC2CC2)CC1=O)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[(1R,9R,10S,12R)-17-(cyclopropylmethyl)-4,10-dihydroxy-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 XJIVENQJWIEECJ-YSHMZDJXSA-N. The full InChI is InChI=1S/C25H32N2O6/c1-14(23(31)32)26-22(30)9-17-11-25(33)21-8-16-4-5-18(28)10-19(16)24(25,12-20(17)29)6-7-27(21)13-15-2-3-15/h4-5,10,14-15,17,21,28,33H,2-3,6-9,11-13H2,1H3,(H,26,30)(H,31,32)/t14-,17-,21+,24+,25+/m0/s1.
What are the key properties of (2S)-2-[[2-[(1R,9R,10S,12R)-17-(cyclopropylmethyl)-4,10-dihydroxy-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)-4,10-dihydroxy-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 456.54 g/mol, XLogP of 1.36, 6 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)-17-(cyclopropylmethyl)-4,10-dihydroxy-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 77106751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).