3-[(9S)-9-[4-[(4-chlorophenyl)methoxy]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]propanoic acid

About 3-[(9S)-9-[4-[(4-chlorophenyl)methoxy]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]propanoic acid

3-[(9S)-9-[4-[(4-chlorophenyl)methoxy]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]propanoic acid (PubChem CID 19251979) has the molecular formula C29H25ClN2O6S2 and a molecular weight of 597.11 g/mol. Its IUPAC name is 3-[(9S)-9-[4-[(4-chlorophenyl)methoxy]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]propanoic acid.

Molecular Properties

Compound Name	3-[(9S)-9-[4-[(4-chlorophenyl)methoxy]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]propanoic acid
PubChem CID	19251979
Molecular Formula	C29H25ClN2O6S2
Molecular Weight	597.11 g/mol
Exact Mass	596.08
IUPAC Name	3-[(9S)-9-[4-[(4-chlorophenyl)methoxy]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]propanoic acid
SMILES	O=C(O)CCN1C(=O)C2C3CC(C2C1=O)C1C(c2ccc(OCc4ccc(Cl)cc4)cc2)c2sc(=O)[nH]c2SC31
InChI	InChI=1S/C29H25ClN2O6S2/c30-15-5-1-13(2-6-15)12-38-16-7-3-14(4-8-16)20-21-17-11-18(24(21)39-26-25(20)40-29(37)31-26)23-22(17)27(35)32(28(23)36)10-9-19(33)34/h1-8,17-18,20-24H,9-12H2,(H,31,37)(H,33,34)
InChIKey	QPEFSDNACNNXKP-UHFFFAOYSA-N
XLogP	4.62
TPSA	116.77 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	7
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.11
LogP ≤ 5	4.62
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 3-[(9S)-9-[4-[(4-chlorophenyl)methoxy]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]propanoic acid?

The IUPAC name of 3-[(9S)-9-[4-[(4-chlorophenyl)methoxy]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]propanoic acid (CID 19251979) is 3-[(9S)-9-[4-[(4-chlorophenyl)methoxy]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]propanoic acid.

What is the SMILES notation for 3-[(9S)-9-[4-[(4-chlorophenyl)methoxy]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]propanoic acid?

The canonical SMILES for 3-[(9S)-9-[4-[(4-chlorophenyl)methoxy]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]propanoic acid is O=C(O)CCN1C(=O)C2C3CC(C2C1=O)C1C(c2ccc(OCc4ccc(Cl)cc4)cc2)c2sc(=O)[nH]c2SC31.

What is the InChIKey of 3-[(9S)-9-[4-[(4-chlorophenyl)methoxy]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]propanoic acid?

The InChIKey is QPEFSDNACNNXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClN2O6S2/c30-15-5-1-13(2-6-15)12-38-16-7-3-14(4-8-16)20-21-17-11-18(24(21)39-26-25(20)40-29(37)31-26)23-22(17)27(35)32(28(23)36)10-9-19(33)34/h1-8,17-18,20-24H,9-12H2,(H,31,37)(H,33,34).

What are the key properties of 3-[(9S)-9-[4-[(4-chlorophenyl)methoxy]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]propanoic acid?

3-[(9S)-9-[4-[(4-chlorophenyl)methoxy]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]propanoic acid has a molecular weight of 597.11 g/mol, XLogP of 4.62, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(9S)-9-[4-[(4-chlorophenyl)methoxy]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]propanoic acid is sourced from PubChem (CID 19251979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).