(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

About (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

(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 (PubChem CID 98185956) has the molecular formula C19H22N2O5S2 and a molecular weight of 422.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name	(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
PubChem CID	98185956
Molecular Formula	C19H22N2O5S2
Molecular Weight	422.53 g/mol
Exact Mass	422.10
IUPAC Name	(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
SMILES	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
InChI	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+/m0/s1
InChIKey	ODSRPHMFQGHMHT-GOUUYIDLSA-N
XLogP	1.92
TPSA	107.54 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	3
Heavy Atoms	28
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.53
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 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 (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?

The InChIKey is ODSRPHMFQGHMHT-GOUUYIDLSA-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+/m0/s1.

What are the key properties of (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?

(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 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 (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 is sourced from PubChem (CID 98185956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).