2-[(1R,2S,9S,10R,11S,12S,16S)-9-[5-(2-chlorophenyl)furan-2-yl]-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]acetic acid

About 2-[(1R,2S,9S,10R,11S,12S,16S)-9-[5-(2-chlorophenyl)furan-2-yl]-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]acetic acid

2-[(1R,2S,9S,10R,11S,12S,16S)-9-[5-(2-chlorophenyl)furan-2-yl]-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]acetic acid (PubChem CID 129419594) has the molecular formula C25H19ClN2O6S2 and a molecular weight of 543.02 g/mol. Its IUPAC name is 2-[(1R,2S,9S,10R,11S,12S,16S)-9-[5-(2-chlorophenyl)furan-2-yl]-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]acetic acid.

Molecular Properties

Compound Name	2-[(1R,2S,9S,10R,11S,12S,16S)-9-[5-(2-chlorophenyl)furan-2-yl]-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]acetic acid
PubChem CID	129419594
Molecular Formula	C25H19ClN2O6S2
Molecular Weight	543.02 g/mol
Exact Mass	542.04
IUPAC Name	2-[(1R,2S,9S,10R,11S,12S,16S)-9-[5-(2-chlorophenyl)furan-2-yl]-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]acetic acid
SMILES	O=C(O)CN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@@H]2C1=O)[C@@H]1[C@@H](c2ccc(-c4ccccc4Cl)o2)c2sc(=O)[nH]c2S[C@@H]31
InChI	InChI=1S/C25H19ClN2O6S2/c26-12-4-2-1-3-9(12)13-5-6-14(34-13)19-16-10-7-11(20(16)35-22-21(19)36-25(33)27-22)18-17(10)23(31)28(24(18)32)8-15(29)30/h1-6,10-11,16-20H,7-8H2,(H,27,33)(H,29,30)/t10-,11-,16-,17+,18-,19-,20+/m1/s1
InChIKey	AENVTMCWLDRGCO-MMHZAZMHSA-N
XLogP	3.91
TPSA	120.68 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	4
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.02
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 2-[(1R,2S,9S,10R,11S,12S,16S)-9-[5-(2-chlorophenyl)furan-2-yl]-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]acetic acid?

The IUPAC name of 2-[(1R,2S,9S,10R,11S,12S,16S)-9-[5-(2-chlorophenyl)furan-2-yl]-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]acetic acid (CID 129419594) is 2-[(1R,2S,9S,10R,11S,12S,16S)-9-[5-(2-chlorophenyl)furan-2-yl]-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]acetic acid.

What is the SMILES notation for 2-[(1R,2S,9S,10R,11S,12S,16S)-9-[5-(2-chlorophenyl)furan-2-yl]-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]acetic acid?

The canonical SMILES for 2-[(1R,2S,9S,10R,11S,12S,16S)-9-[5-(2-chlorophenyl)furan-2-yl]-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]acetic acid is O=C(O)CN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@@H]2C1=O)[C@@H]1[C@@H](c2ccc(-c4ccccc4Cl)o2)c2sc(=O)[nH]c2S[C@@H]31.

What is the InChIKey of 2-[(1R,2S,9S,10R,11S,12S,16S)-9-[5-(2-chlorophenyl)furan-2-yl]-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]acetic acid?

The InChIKey is AENVTMCWLDRGCO-MMHZAZMHSA-N. The full InChI is InChI=1S/C25H19ClN2O6S2/c26-12-4-2-1-3-9(12)13-5-6-14(34-13)19-16-10-7-11(20(16)35-22-21(19)36-25(33)27-22)18-17(10)23(31)28(24(18)32)8-15(29)30/h1-6,10-11,16-20H,7-8H2,(H,27,33)(H,29,30)/t10-,11-,16-,17+,18-,19-,20+/m1/s1.

What are the key properties of 2-[(1R,2S,9S,10R,11S,12S,16S)-9-[5-(2-chlorophenyl)furan-2-yl]-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]acetic acid?

2-[(1R,2S,9S,10R,11S,12S,16S)-9-[5-(2-chlorophenyl)furan-2-yl]-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]acetic acid has a molecular weight of 543.02 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,2S,9S,10R,11S,12S,16S)-9-[5-(2-chlorophenyl)furan-2-yl]-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]acetic acid is sourced from PubChem (CID 129419594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).