(2R)-2-[(1R,2S,9R,10R,11S,12S,16S)-9-[4-(dimethylamino)phenyl]-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

About (2R)-2-[(1R,2S,9R,10R,11S,12S,16S)-9-[4-(dimethylamino)phenyl]-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

(2R)-2-[(1R,2S,9R,10R,11S,12S,16S)-9-[4-(dimethylamino)phenyl]-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 (PubChem CID 124764609) has the molecular formula C26H29N3O5S2 and a molecular weight of 527.67 g/mol. Its IUPAC name is (2R)-2-[(1R,2S,9R,10R,11S,12S,16S)-9-[4-(dimethylamino)phenyl]-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.

Molecular Properties

Compound Name	(2R)-2-[(1R,2S,9R,10R,11S,12S,16S)-9-[4-(dimethylamino)phenyl]-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
PubChem CID	124764609
Molecular Formula	C26H29N3O5S2
Molecular Weight	527.67 g/mol
Exact Mass	527.15
IUPAC Name	(2R)-2-[(1R,2S,9R,10R,11S,12S,16S)-9-[4-(dimethylamino)phenyl]-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
SMILES	CC(C)[C@H](C(=O)O)N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@@H]2C1=O)[C@@H]1[C@H](c2ccc(N(C)C)cc2)c2sc(=O)[nH]c2S[C@@H]31
InChI	InChI=1S/C26H29N3O5S2/c1-10(2)19(25(32)33)29-23(30)17-13-9-14(18(17)24(29)31)20-16(13)15(21-22(35-20)27-26(34)36-21)11-5-7-12(8-6-11)28(3)4/h5-8,10,13-20H,9H2,1-4H3,(H,27,34)(H,32,33)/t13-,14-,15+,16-,17+,18-,19-,20+/m1/s1
InChIKey	DOHQHOWTYQATKV-SPTLRSEESA-N
XLogP	3.08
TPSA	110.78 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	5
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.67
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1R,2S,9R,10R,11S,12S,16S)-9-[4-(dimethylamino)phenyl]-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?

The IUPAC name of (2R)-2-[(1R,2S,9R,10R,11S,12S,16S)-9-[4-(dimethylamino)phenyl]-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 124764609) is (2R)-2-[(1R,2S,9R,10R,11S,12S,16S)-9-[4-(dimethylamino)phenyl]-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.

What is the SMILES notation for (2R)-2-[(1R,2S,9R,10R,11S,12S,16S)-9-[4-(dimethylamino)phenyl]-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?

The canonical SMILES for (2R)-2-[(1R,2S,9R,10R,11S,12S,16S)-9-[4-(dimethylamino)phenyl]-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 is CC(C)[C@H](C(=O)O)N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@@H]2C1=O)[C@@H]1[C@H](c2ccc(N(C)C)cc2)c2sc(=O)[nH]c2S[C@@H]31.

What is the InChIKey of (2R)-2-[(1R,2S,9R,10R,11S,12S,16S)-9-[4-(dimethylamino)phenyl]-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?

The InChIKey is DOHQHOWTYQATKV-SPTLRSEESA-N. The full InChI is InChI=1S/C26H29N3O5S2/c1-10(2)19(25(32)33)29-23(30)17-13-9-14(18(17)24(29)31)20-16(13)15(21-22(35-20)27-26(34)36-21)11-5-7-12(8-6-11)28(3)4/h5-8,10,13-20H,9H2,1-4H3,(H,27,34)(H,32,33)/t13-,14-,15+,16-,17+,18-,19-,20+/m1/s1.

What are the key properties of (2R)-2-[(1R,2S,9R,10R,11S,12S,16S)-9-[4-(dimethylamino)phenyl]-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?

(2R)-2-[(1R,2S,9R,10R,11S,12S,16S)-9-[4-(dimethylamino)phenyl]-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 has a molecular weight of 527.67 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(1R,2S,9R,10R,11S,12S,16S)-9-[4-(dimethylamino)phenyl]-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 is sourced from PubChem (CID 124764609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).