(2S)-2-[(1S,2R,10S,11S,12S,16R)-9,9-dimethyl-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]-3-methylbutanoic acid

C20H24N2O5S2 — CID 98241543

IUPAC(2S)-2-[(1S,2R,10S,11S,12S,16R)-9,9-dimethyl-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]-3-methylbutanoic acid
SMILESCC(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]3Sc2[nH]c(=O)sc2C1(C)C
InChIInChI=1S/C20H24N2O5S2/c1-6(2)12(18(25)26)22-16(23)9-7-5-8(10(9)17(22)24)13-11(7)20(3,4)14-15(28-13)21-19(27)29-14/h6-13H,5H2,1-4H3,(H,21,27)(H,25,26)/t7-,8-,9-,10-,11+,12-,13+/m0/s1
InChIKeyYMLJWSIWMJJMGD-QIWMUBKGSA-N
MW436.56 g/mol
LogP2.16
Rot. Bonds3

About (2S)-2-[(1S,2R,10S,11S,12S,16R)-9,9-dimethyl-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]-3-methylbutanoic acid

(2S)-2-[(1S,2R,10S,11S,12S,16R)-9,9-dimethyl-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]-3-methylbutanoic acid (PubChem CID 98241543) has the molecular formula C20H24N2O5S2 and a molecular weight of 436.56 g/mol. Its IUPAC name is (2S)-2-[(1S,2R,10S,11S,12S,16R)-9,9-dimethyl-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]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1S,2R,10S,11S,12S,16R)-9,9-dimethyl-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]-3-methylbutanoic acid
PubChem CID98241543
Molecular FormulaC20H24N2O5S2
Molecular Weight436.56 g/mol
Exact Mass436.11
IUPAC Name(2S)-2-[(1S,2R,10S,11S,12S,16R)-9,9-dimethyl-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]-3-methylbutanoic acid
SMILESCC(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]3Sc2[nH]c(=O)sc2C1(C)C
InChIInChI=1S/C20H24N2O5S2/c1-6(2)12(18(25)26)22-16(23)9-7-5-8(10(9)17(22)24)13-11(7)20(3,4)14-15(28-13)21-19(27)29-14/h6-13H,5H2,1-4H3,(H,21,27)(H,25,26)/t7-,8-,9-,10-,11+,12-,13+/m0/s1
InChIKeyYMLJWSIWMJJMGD-QIWMUBKGSA-N
XLogP2.16
TPSA107.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (2S)-2-[(1S,2R,10S,11S,12S,16R)-9,9-dimethyl-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]-3-methylbutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S,2R,10S,11S,12S,16R)-9,9-dimethyl-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]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[(1S,2R,10S,11S,12S,16R)-9,9-dimethyl-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]-3-methylbutanoic acid (CID 98241543) is (2S)-2-[(1S,2R,10S,11S,12S,16R)-9,9-dimethyl-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]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[(1S,2R,10S,11S,12S,16R)-9,9-dimethyl-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]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[(1S,2R,10S,11S,12S,16R)-9,9-dimethyl-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]-3-methylbutanoic acid is CC(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]3Sc2[nH]c(=O)sc2C1(C)C.
What is the InChIKey of (2S)-2-[(1S,2R,10S,11S,12S,16R)-9,9-dimethyl-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]-3-methylbutanoic acid?
The InChIKey is YMLJWSIWMJJMGD-QIWMUBKGSA-N. The full InChI is InChI=1S/C20H24N2O5S2/c1-6(2)12(18(25)26)22-16(23)9-7-5-8(10(9)17(22)24)13-11(7)20(3,4)14-15(28-13)21-19(27)29-14/h6-13H,5H2,1-4H3,(H,21,27)(H,25,26)/t7-,8-,9-,10-,11+,12-,13+/m0/s1.
What are the key properties of (2S)-2-[(1S,2R,10S,11S,12S,16R)-9,9-dimethyl-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]-3-methylbutanoic acid?
(2S)-2-[(1S,2R,10S,11S,12S,16R)-9,9-dimethyl-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]-3-methylbutanoic acid has a molecular weight of 436.56 g/mol, XLogP of 2.16, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S,2R,10S,11S,12S,16R)-9,9-dimethyl-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]-3-methylbutanoic acid is sourced from PubChem (CID 98241543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).