2-[(9S)-9-[2-[(4-chlorophenyl)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]-4-methylpentanoic acid

C32H30ClN3O8S2 — CID 19252212

IUPAC2-[(9S)-9-[2-[(4-chlorophenyl)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]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)N1C(=O)C2C3CC(C2C1=O)C1C(c2cc([N+](=O)[O-])ccc2OCc2ccc(Cl)cc2)c2sc(=O)[nH]c2SC31
InChIInChI=1S/C32H30ClN3O8S2/c1-13(2)9-20(31(39)40)35-29(37)24-18-11-19(25(24)30(35)38)26-23(18)22(27-28(45-26)34-32(41)46-27)17-10-16(36(42)43)7-8-21(17)44-12-14-3-5-15(33)6-4-14/h3-8,10,13,18-20,22-26H,9,11-12H2,1-2H3,(H,34,41)(H,39,40)
InChIKeyLAVWANRWEJHMMD-UHFFFAOYSA-N
MW684.19 g/mol
LogP5.55
Rot. Bonds9

About 2-[(9S)-9-[2-[(4-chlorophenyl)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]-4-methylpentanoic acid

2-[(9S)-9-[2-[(4-chlorophenyl)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]-4-methylpentanoic acid (PubChem CID 19252212) has the molecular formula C32H30ClN3O8S2 and a molecular weight of 684.19 g/mol. Its IUPAC name is 2-[(9S)-9-[2-[(4-chlorophenyl)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]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[(9S)-9-[2-[(4-chlorophenyl)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]-4-methylpentanoic acid
PubChem CID19252212
Molecular FormulaC32H30ClN3O8S2
Molecular Weight684.19 g/mol
Exact Mass683.12
IUPAC Name2-[(9S)-9-[2-[(4-chlorophenyl)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]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)N1C(=O)C2C3CC(C2C1=O)C1C(c2cc([N+](=O)[O-])ccc2OCc2ccc(Cl)cc2)c2sc(=O)[nH]c2SC31
InChIInChI=1S/C32H30ClN3O8S2/c1-13(2)9-20(31(39)40)35-29(37)24-18-11-19(25(24)30(35)38)26-23(18)22(27-28(45-26)34-32(41)46-27)17-10-16(36(42)43)7-8-21(17)44-12-14-3-5-15(33)6-4-14/h3-8,10,13,18-20,22-26H,9,11-12H2,1-2H3,(H,34,41)(H,39,40)
InChIKeyLAVWANRWEJHMMD-UHFFFAOYSA-N
XLogP5.55
TPSA159.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.19
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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'}

Analyze 2-[(9S)-9-[2-[(4-chlorophenyl)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]-4-methylpentanoic acid with MolForge

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Related Compounds

2-[(9S)-9-[2-[(4-chlorophenyl)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 19251912
(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
(1R,11S)-14-(4-chlorophenyl)-9-[2-[(4-methylphenyl)methoxy]-5-nitrophenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 43849331
(1R,11S)-9-[2-[(4-chlorophenyl)methoxy]-5-nitrophenyl]-14-(4-methoxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 43849537
2-[(9S)-9-(4-chlorophenyl)-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]-4-methylpentanoic acid
CID 19252189
(2R)-2-[(1R,2R,9R,10R,11S,12S,16S)-9-(4-chlorophenyl)-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]-4-methylpentanoic acid
CID 124769318
(9S)-9-[2-[(4-methylphenyl)methoxy]-5-nitrophenyl]-14-(4-nitrophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 78579251
ethyl 4-[(1R,2R,9R,10S,11S,12S,16R)-9-[2-[(4-methylphenyl)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]benzoate
CID 19250664
6-[(9S)-9-[2-[(3-chlorophenyl)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]hexanoic acid
CID 19252092
2-[(9S)-9-[5-chloro-2-[(4-methylphenyl)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]acetic acid
CID 19251868
(2R)-2-[(1S,2R,9R,10S,11S,12R,16R)-9-(2-hydroxyphenyl)-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]-4-methylpentanoic acid
CID 98176346
(9S)-9-[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 78579371

Frequently Asked Questions

What is the IUPAC name of 2-[(9S)-9-[2-[(4-chlorophenyl)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]-4-methylpentanoic acid?
The IUPAC name of 2-[(9S)-9-[2-[(4-chlorophenyl)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]-4-methylpentanoic acid (CID 19252212) is 2-[(9S)-9-[2-[(4-chlorophenyl)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]-4-methylpentanoic acid.
What is the SMILES notation for 2-[(9S)-9-[2-[(4-chlorophenyl)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]-4-methylpentanoic acid?
The canonical SMILES for 2-[(9S)-9-[2-[(4-chlorophenyl)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]-4-methylpentanoic acid is CC(C)CC(C(=O)O)N1C(=O)C2C3CC(C2C1=O)C1C(c2cc([N+](=O)[O-])ccc2OCc2ccc(Cl)cc2)c2sc(=O)[nH]c2SC31.
What is the InChIKey of 2-[(9S)-9-[2-[(4-chlorophenyl)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]-4-methylpentanoic acid?
The InChIKey is LAVWANRWEJHMMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClN3O8S2/c1-13(2)9-20(31(39)40)35-29(37)24-18-11-19(25(24)30(35)38)26-23(18)22(27-28(45-26)34-32(41)46-27)17-10-16(36(42)43)7-8-21(17)44-12-14-3-5-15(33)6-4-14/h3-8,10,13,18-20,22-26H,9,11-12H2,1-2H3,(H,34,41)(H,39,40).
What are the key properties of 2-[(9S)-9-[2-[(4-chlorophenyl)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]-4-methylpentanoic acid?
2-[(9S)-9-[2-[(4-chlorophenyl)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]-4-methylpentanoic acid has a molecular weight of 684.19 g/mol, XLogP of 5.55, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9S)-9-[2-[(4-chlorophenyl)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]-4-methylpentanoic acid is sourced from PubChem (CID 19252212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).