4-[(1R,2R,9S,10R,11R,12R,16S)-9-(3,4-dimethoxyphenyl)-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]butanoic acid

About 4-[(1R,2R,9S,10R,11R,12R,16S)-9-(3,4-dimethoxyphenyl)-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]butanoic acid

4-[(1R,2R,9S,10R,11R,12R,16S)-9-(3,4-dimethoxyphenyl)-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]butanoic acid (PubChem CID 98151817) has the molecular formula C25H26N2O7S2 and a molecular weight of 530.62 g/mol. Its IUPAC name is 4-[(1R,2R,9S,10R,11R,12R,16S)-9-(3,4-dimethoxyphenyl)-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]butanoic acid.

Molecular Properties

Compound Name	4-[(1R,2R,9S,10R,11R,12R,16S)-9-(3,4-dimethoxyphenyl)-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]butanoic acid
PubChem CID	98151817
Molecular Formula	C25H26N2O7S2
Molecular Weight	530.62 g/mol
Exact Mass	530.12
IUPAC Name	4-[(1R,2R,9S,10R,11R,12R,16S)-9-(3,4-dimethoxyphenyl)-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]butanoic acid
SMILES	COc1ccc([C@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]4C[C@H]([C@H]5C(=O)N(CCCC(=O)O)C(=O)[C@H]45)[C@H]23)cc1OC
InChI	InChI=1S/C25H26N2O7S2/c1-33-13-6-5-10(8-14(13)34-2)16-17-11-9-12(20(17)35-22-21(16)36-25(32)26-22)19-18(11)23(30)27(24(19)31)7-3-4-15(28)29/h5-6,8,11-12,16-20H,3-4,7,9H2,1-2H3,(H,26,32)(H,28,29)/t11-,12+,16+,17+,18+,19+,20+/m0/s1
InChIKey	OYHUVFMUVOPDKA-YZTHKVPGSA-N
XLogP	2.79
TPSA	126.00 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	7
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.62
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'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 4-[(1R,2R,9S,10R,11R,12R,16S)-9-(3,4-dimethoxyphenyl)-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]butanoic acid?

The IUPAC name of 4-[(1R,2R,9S,10R,11R,12R,16S)-9-(3,4-dimethoxyphenyl)-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]butanoic acid (CID 98151817) is 4-[(1R,2R,9S,10R,11R,12R,16S)-9-(3,4-dimethoxyphenyl)-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]butanoic acid.

What is the SMILES notation for 4-[(1R,2R,9S,10R,11R,12R,16S)-9-(3,4-dimethoxyphenyl)-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]butanoic acid?

The canonical SMILES for 4-[(1R,2R,9S,10R,11R,12R,16S)-9-(3,4-dimethoxyphenyl)-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]butanoic acid is COc1ccc([C@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]4C[C@H]([C@H]5C(=O)N(CCCC(=O)O)C(=O)[C@H]45)[C@H]23)cc1OC.

What is the InChIKey of 4-[(1R,2R,9S,10R,11R,12R,16S)-9-(3,4-dimethoxyphenyl)-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]butanoic acid?

The InChIKey is OYHUVFMUVOPDKA-YZTHKVPGSA-N. The full InChI is InChI=1S/C25H26N2O7S2/c1-33-13-6-5-10(8-14(13)34-2)16-17-11-9-12(20(17)35-22-21(16)36-25(32)26-22)19-18(11)23(30)27(24(19)31)7-3-4-15(28)29/h5-6,8,11-12,16-20H,3-4,7,9H2,1-2H3,(H,26,32)(H,28,29)/t11-,12+,16+,17+,18+,19+,20+/m0/s1.

What are the key properties of 4-[(1R,2R,9S,10R,11R,12R,16S)-9-(3,4-dimethoxyphenyl)-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]butanoic acid?

4-[(1R,2R,9S,10R,11R,12R,16S)-9-(3,4-dimethoxyphenyl)-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]butanoic acid has a molecular weight of 530.62 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R,2R,9S,10R,11R,12R,16S)-9-(3,4-dimethoxyphenyl)-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]butanoic acid is sourced from PubChem (CID 98151817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).