(2R)-2-[(1S,2R,9R,10S,11S,12S,16R)-9-[2-[(4-fluorophenyl)methoxy]-5-nitrophenyl]-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-[2-[(4-fluorophenyl)methoxy]-5-nitrophenyl]-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-[2-[(4-fluorophenyl)methoxy]-5-nitrophenyl]-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 99678257) has the molecular formula C29H24FN3O8S2 and a molecular weight of 625.66 g/mol. Its IUPAC name is (2R)-2-[(1S,2R,9R,10S,11S,12S,16R)-9-[2-[(4-fluorophenyl)methoxy]-5-nitrophenyl]-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-[2-[(4-fluorophenyl)methoxy]-5-nitrophenyl]-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	99678257
Molecular Formula	C29H24FN3O8S2
Molecular Weight	625.66 g/mol
Exact Mass	625.10
IUPAC Name	(2R)-2-[(1S,2R,9R,10S,11S,12S,16R)-9-[2-[(4-fluorophenyl)methoxy]-5-nitrophenyl]-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	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](c2cc([N+](=O)[O-])ccc2OCc2ccc(F)cc2)c2sc(=O)[nH]c2S[C@H]31
InChI	InChI=1S/C29H24FN3O8S2/c1-11(28(36)37)32-26(34)21-16-9-17(22(21)27(32)35)23-20(16)19(24-25(42-23)31-29(38)43-24)15-8-14(33(39)40)6-7-18(15)41-10-12-2-4-13(30)5-3-12/h2-8,11,16-17,19-23H,9-10H2,1H3,(H,31,38)(H,36,37)/t11-,16-,17+,19+,20+,21+,22+,23-/m1/s1
InChIKey	NSRSCJKRCKSRAW-MRCOYMOCSA-N
XLogP	4.01
TPSA	159.91 Å²
H-Bond Donors	2
H-Bond Acceptors	9
Rotatable Bonds	7
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.66
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-[2-[(4-fluorophenyl)methoxy]-5-nitrophenyl]-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-[2-[(4-fluorophenyl)methoxy]-5-nitrophenyl]-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 99678257) is (2R)-2-[(1S,2R,9R,10S,11S,12S,16R)-9-[2-[(4-fluorophenyl)methoxy]-5-nitrophenyl]-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-[2-[(4-fluorophenyl)methoxy]-5-nitrophenyl]-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-[2-[(4-fluorophenyl)methoxy]-5-nitrophenyl]-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 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](c2cc([N+](=O)[O-])ccc2OCc2ccc(F)cc2)c2sc(=O)[nH]c2S[C@H]31.

What is the InChIKey of (2R)-2-[(1S,2R,9R,10S,11S,12S,16R)-9-[2-[(4-fluorophenyl)methoxy]-5-nitrophenyl]-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 NSRSCJKRCKSRAW-MRCOYMOCSA-N. The full InChI is InChI=1S/C29H24FN3O8S2/c1-11(28(36)37)32-26(34)21-16-9-17(22(21)27(32)35)23-20(16)19(24-25(42-23)31-29(38)43-24)15-8-14(33(39)40)6-7-18(15)41-10-12-2-4-13(30)5-3-12/h2-8,11,16-17,19-23H,9-10H2,1H3,(H,31,38)(H,36,37)/t11-,16-,17+,19+,20+,21+,22+,23-/m1/s1.

What are the key properties of (2R)-2-[(1S,2R,9R,10S,11S,12S,16R)-9-[2-[(4-fluorophenyl)methoxy]-5-nitrophenyl]-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-[2-[(4-fluorophenyl)methoxy]-5-nitrophenyl]-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 625.66 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(1S,2R,9R,10S,11S,12S,16R)-9-[2-[(4-fluorophenyl)methoxy]-5-nitrophenyl]-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 99678257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).