(2R)-2-[(1S,2R,9S,10S,11S,12S,16R)-9-ethyl-9-methyl-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoic acid

C19H22N2O5S2 — CID 124831227

IUPAC(2R)-2-[(1S,2R,9S,10S,11S,12S,16R)-9-ethyl-9-methyl-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoic acid
SMILESCC[C@]1(C)c2sc(=O)[nH]c2S[C@@H]2[C@H]3C[C@@H]([C@@H]4C(=O)N([C@H](C)C(=O)O)C(=O)[C@@H]34)[C@H]21
InChIInChI=1S/C19H22N2O5S2/c1-4-19(3)11-7-5-8(12(11)27-14-13(19)28-18(26)20-14)10-9(7)15(22)21(16(10)23)6(2)17(24)25/h6-12H,4-5H2,1-3H3,(H,20,26)(H,24,25)/t6-,7+,8+,9+,10+,11-,12-,19+/m1/s1
InChIKeyODSRPHMFQGHMHT-XETJDSOZSA-N
MW422.53 g/mol
LogP1.92
Rot. Bonds3

About (2R)-2-[(1S,2R,9S,10S,11S,12S,16R)-9-ethyl-9-methyl-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoic acid

(2R)-2-[(1S,2R,9S,10S,11S,12S,16R)-9-ethyl-9-methyl-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoic acid (PubChem CID 124831227) has the molecular formula C19H22N2O5S2 and a molecular weight of 422.53 g/mol. Its IUPAC name is (2R)-2-[(1S,2R,9S,10S,11S,12S,16R)-9-ethyl-9-methyl-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(1S,2R,9S,10S,11S,12S,16R)-9-ethyl-9-methyl-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoic acid
PubChem CID124831227
Molecular FormulaC19H22N2O5S2
Molecular Weight422.53 g/mol
Exact Mass422.10
IUPAC Name(2R)-2-[(1S,2R,9S,10S,11S,12S,16R)-9-ethyl-9-methyl-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoic acid
SMILESCC[C@]1(C)c2sc(=O)[nH]c2S[C@@H]2[C@H]3C[C@@H]([C@@H]4C(=O)N([C@H](C)C(=O)O)C(=O)[C@@H]34)[C@H]21
InChIInChI=1S/C19H22N2O5S2/c1-4-19(3)11-7-5-8(12(11)27-14-13(19)28-18(26)20-14)10-9(7)15(22)21(16(10)23)6(2)17(24)25/h6-12H,4-5H2,1-3H3,(H,20,26)(H,24,25)/t6-,7+,8+,9+,10+,11-,12-,19+/m1/s1
InChIKeyODSRPHMFQGHMHT-XETJDSOZSA-N
XLogP1.92
TPSA107.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (2R)-2-[(1S,2R,9S,10S,11S,12S,16R)-9-ethyl-9-methyl-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoic acid with MolForge

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Related Compounds

(2S)-2-[(1S,2R,9R,10R,11S,12R,16S)-9-ethyl-9-methyl-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoic acid
CID 98185956
(2S)-2-[(1S,2R,10S,11S,12S,16R)-9,9-dimethyl-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-3-methylbutanoic acid
CID 98241543
9-ethyl-9-methyl-14-(2-morpholin-4-yl-2-oxoethyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 43843951
ethyl 2-[(1R,2S,10R,11S,12S,16S)-9,9-dimethyl-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetate
CID 124764040
ethyl 2-[(1S,2R,10S,11S,12S,16R)-9,9-dimethyl-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetate
CID 98468548
2-[(1R,2S,10S,11S,12S,16S)-6,13,15-trioxospiro[3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-9,1'-cyclopentane]-14-yl]acetic acid
CID 124711206
2-[(1R,2R,10S,11R,12R,16S)-6,13,15-trioxospiro[3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-9,1'-cyclopentane]-14-yl]acetic acid
CID 98477688
(2S)-2-[(1S,2R,9S,10S,11S,12S,16S)-9-(4-hydroxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoic acid
CID 99729479
(2R)-2-[(1S,2R,9R,10S,11S,12R,16R)-9-(4-hydroxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoic acid
CID 98151857
(2S)-2-[(1S,2R,9R,10S,11S,12S,16R)-9-(4-bromophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoic acid
CID 98176429
(2S)-2-[(1S,2R,9S,10S,11S,12R,16R)-9-(furan-2-yl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoic acid
CID 98185894
(2S)-2-[(1S,2R,9S,10S,11S,12S,16R)-9-(2-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoic acid
CID 124932525

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1S,2R,9S,10S,11S,12S,16R)-9-ethyl-9-methyl-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoic acid?
The IUPAC name of (2R)-2-[(1S,2R,9S,10S,11S,12S,16R)-9-ethyl-9-methyl-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoic acid (CID 124831227) is (2R)-2-[(1S,2R,9S,10S,11S,12S,16R)-9-ethyl-9-methyl-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoic acid.
What is the SMILES notation for (2R)-2-[(1S,2R,9S,10S,11S,12S,16R)-9-ethyl-9-methyl-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoic acid?
The canonical SMILES for (2R)-2-[(1S,2R,9S,10S,11S,12S,16R)-9-ethyl-9-methyl-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoic acid is CC[C@]1(C)c2sc(=O)[nH]c2S[C@@H]2[C@H]3C[C@@H]([C@@H]4C(=O)N([C@H](C)C(=O)O)C(=O)[C@@H]34)[C@H]21.
What is the InChIKey of (2R)-2-[(1S,2R,9S,10S,11S,12S,16R)-9-ethyl-9-methyl-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoic acid?
The InChIKey is ODSRPHMFQGHMHT-XETJDSOZSA-N. The full InChI is InChI=1S/C19H22N2O5S2/c1-4-19(3)11-7-5-8(12(11)27-14-13(19)28-18(26)20-14)10-9(7)15(22)21(16(10)23)6(2)17(24)25/h6-12H,4-5H2,1-3H3,(H,20,26)(H,24,25)/t6-,7+,8+,9+,10+,11-,12-,19+/m1/s1.
What are the key properties of (2R)-2-[(1S,2R,9S,10S,11S,12S,16R)-9-ethyl-9-methyl-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoic acid?
(2R)-2-[(1S,2R,9S,10S,11S,12S,16R)-9-ethyl-9-methyl-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoic acid has a molecular weight of 422.53 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1S,2R,9S,10S,11S,12S,16R)-9-ethyl-9-methyl-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoic acid is sourced from PubChem (CID 124831227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).