(2R)-2-[(1S,2R,9R,10S,11S,12S,16R)-9-(4-hydroxy-3-methoxyphenyl)-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 (2R)-2-[(1S,2R,9R,10S,11S,12S,16R)-9-(4-hydroxy-3-methoxyphenyl)-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,9R,10S,11S,12S,16R)-9-(4-hydroxy-3-methoxyphenyl)-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 98146676) has the molecular formula C23H22N2O7S2 and a molecular weight of 502.57 g/mol. Its IUPAC name is (2R)-2-[(1S,2R,9R,10S,11S,12S,16R)-9-(4-hydroxy-3-methoxyphenyl)-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,9R,10S,11S,12S,16R)-9-(4-hydroxy-3-methoxyphenyl)-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	98146676
Molecular Formula	C23H22N2O7S2
Molecular Weight	502.57 g/mol
Exact Mass	502.09
IUPAC Name	(2R)-2-[(1S,2R,9R,10S,11S,12S,16R)-9-(4-hydroxy-3-methoxyphenyl)-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	COc1cc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4C[C@@H]([C@@H]5C(=O)N([C@H](C)C(=O)O)C(=O)[C@@H]45)[C@@H]23)ccc1O
InChI	InChI=1S/C23H22N2O7S2/c1-7(22(29)30)25-20(27)15-9-6-10(16(15)21(25)28)17-14(9)13(18-19(33-17)24-23(31)34-18)8-3-4-11(26)12(5-8)32-2/h3-5,7,9-10,13-17,26H,6H2,1-2H3,(H,24,31)(H,29,30)/t7-,9-,10+,13+,14+,15+,16+,17-/m1/s1
InChIKey	PZCVHTJSHJYMSA-QTMPEOSWSA-N
XLogP	2.10
TPSA	137.00 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	4
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.57
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	3
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 (2R)-2-[(1S,2R,9R,10S,11S,12S,16R)-9-(4-hydroxy-3-methoxyphenyl)-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,9R,10S,11S,12S,16R)-9-(4-hydroxy-3-methoxyphenyl)-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 98146676) is (2R)-2-[(1S,2R,9R,10S,11S,12S,16R)-9-(4-hydroxy-3-methoxyphenyl)-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,9R,10S,11S,12S,16R)-9-(4-hydroxy-3-methoxyphenyl)-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,9R,10S,11S,12S,16R)-9-(4-hydroxy-3-methoxyphenyl)-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 COc1cc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4C[C@@H]([C@@H]5C(=O)N([C@H](C)C(=O)O)C(=O)[C@@H]45)[C@@H]23)ccc1O.

What is the InChIKey of (2R)-2-[(1S,2R,9R,10S,11S,12S,16R)-9-(4-hydroxy-3-methoxyphenyl)-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 PZCVHTJSHJYMSA-QTMPEOSWSA-N. The full InChI is InChI=1S/C23H22N2O7S2/c1-7(22(29)30)25-20(27)15-9-6-10(16(15)21(25)28)17-14(9)13(18-19(33-17)24-23(31)34-18)8-3-4-11(26)12(5-8)32-2/h3-5,7,9-10,13-17,26H,6H2,1-2H3,(H,24,31)(H,29,30)/t7-,9-,10+,13+,14+,15+,16+,17-/m1/s1.

What are the key properties of (2R)-2-[(1S,2R,9R,10S,11S,12S,16R)-9-(4-hydroxy-3-methoxyphenyl)-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,9R,10S,11S,12S,16R)-9-(4-hydroxy-3-methoxyphenyl)-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 502.57 g/mol, XLogP of 2.10, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(1S,2R,9R,10S,11S,12S,16R)-9-(4-hydroxy-3-methoxyphenyl)-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 98146676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).