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

C20H18N2O6S2 — CID 98185894

IUPAC(2S)-2-[(1S,2R,9S,10S,11S,12R,16R)-9-(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]propanoic acid
SMILESC[C@@H](C(=O)O)N1C(=O)[C@@H]2[C@@H]3C[C@H]([C@H]4Sc5[nH]c(=O)sc5[C@H](c5ccco5)[C@H]34)[C@@H]2C1=O
InChIInChI=1S/C20H18N2O6S2/c1-6(19(25)26)22-17(23)11-7-5-8(12(11)18(22)24)14-10(7)13(9-3-2-4-28-9)15-16(29-14)21-20(27)30-15/h2-4,6-8,10-14H,5H2,1H3,(H,21,27)(H,25,26)/t6-,7+,8-,10-,11+,12-,13+,14+/m0/s1
InChIKeyKZQAKQMIKBMOJN-JVXAOPOSSA-N
MW446.51 g/mol
LogP1.98
Rot. Bonds3

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

(2S)-2-[(1S,2R,9S,10S,11S,12R,16R)-9-(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]propanoic acid (PubChem CID 98185894) has the molecular formula C20H18N2O6S2 and a molecular weight of 446.51 g/mol. Its IUPAC name is (2S)-2-[(1S,2R,9S,10S,11S,12R,16R)-9-(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]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1S,2R,9S,10S,11S,12R,16R)-9-(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]propanoic acid
PubChem CID98185894
Molecular FormulaC20H18N2O6S2
Molecular Weight446.51 g/mol
Exact Mass446.06
IUPAC Name(2S)-2-[(1S,2R,9S,10S,11S,12R,16R)-9-(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]propanoic acid
SMILESC[C@@H](C(=O)O)N1C(=O)[C@@H]2[C@@H]3C[C@H]([C@H]4Sc5[nH]c(=O)sc5[C@H](c5ccco5)[C@H]34)[C@@H]2C1=O
InChIInChI=1S/C20H18N2O6S2/c1-6(19(25)26)22-17(23)11-7-5-8(12(11)18(22)24)14-10(7)13(9-3-2-4-28-9)15-16(29-14)21-20(27)30-15/h2-4,6-8,10-14H,5H2,1H3,(H,21,27)(H,25,26)/t6-,7+,8-,10-,11+,12-,13+,14+/m0/s1
InChIKeyKZQAKQMIKBMOJN-JVXAOPOSSA-N
XLogP1.98
TPSA120.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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

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Related Compounds

2-[(9S)-9-(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]-3-methylbutanoic acid
CID 19252154
2-[(10S)-9-(2-methylphenyl)-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 43842150
(2S)-2-[(1S,2R,9S,10S,11S,12S,16R)-9-(2-methylphenyl)-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 124932525
(2R)-2-[(1S,2R,9R,10S,11S,12R,16R)-9-(4-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]propanoic acid
CID 98151857
(2S)-2-[(1S,2R,9R,10S,11S,12S,16R)-9-(4-bromophenyl)-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 98176429
(2S)-2-[(1S,2R,9S,10S,11S,12S,16S)-9-(4-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]propanoic acid
CID 99729479
2-[(1R,2R,9S,10R,11S,12S,16S)-9-(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 124767116
(2S)-2-[(1R,2R,9S,10S,11S,12R,16R)-6,13,15-trioxo-9-pyridin-3-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoic acid
CID 99985088
(2S)-2-[(1S,2R,9R,10S,11S,12R,16R)-9-[4-(dimethylamino)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 98176482
(2R)-2-[(1R,2S,9R,10R,11S,12S,16S)-9-[4-(dimethylamino)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 124764633
2-(13,15-dioxo-9-phenyl-6-sulfanylidene-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl)propanoic acid
CID 18865556
(2R)-2-[(1S,2R,9R,10S,11S,12S,16R)-9-(4-hydroxy-3-methoxyphenyl)-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 98146676

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S,2R,9S,10S,11S,12R,16R)-9-(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]propanoic acid?
The IUPAC name of (2S)-2-[(1S,2R,9S,10S,11S,12R,16R)-9-(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]propanoic acid (CID 98185894) is (2S)-2-[(1S,2R,9S,10S,11S,12R,16R)-9-(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]propanoic acid.
What is the SMILES notation for (2S)-2-[(1S,2R,9S,10S,11S,12R,16R)-9-(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]propanoic acid?
The canonical SMILES for (2S)-2-[(1S,2R,9S,10S,11S,12R,16R)-9-(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]propanoic acid is C[C@@H](C(=O)O)N1C(=O)[C@@H]2[C@@H]3C[C@H]([C@H]4Sc5[nH]c(=O)sc5[C@H](c5ccco5)[C@H]34)[C@@H]2C1=O.
What is the InChIKey of (2S)-2-[(1S,2R,9S,10S,11S,12R,16R)-9-(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]propanoic acid?
The InChIKey is KZQAKQMIKBMOJN-JVXAOPOSSA-N. The full InChI is InChI=1S/C20H18N2O6S2/c1-6(19(25)26)22-17(23)11-7-5-8(12(11)18(22)24)14-10(7)13(9-3-2-4-28-9)15-16(29-14)21-20(27)30-15/h2-4,6-8,10-14H,5H2,1H3,(H,21,27)(H,25,26)/t6-,7+,8-,10-,11+,12-,13+,14+/m0/s1.
What are the key properties of (2S)-2-[(1S,2R,9S,10S,11S,12R,16R)-9-(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]propanoic acid?
(2S)-2-[(1S,2R,9S,10S,11S,12R,16R)-9-(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]propanoic acid has a molecular weight of 446.51 g/mol, XLogP of 1.98, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S,2R,9S,10S,11S,12R,16R)-9-(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]propanoic acid is sourced from PubChem (CID 98185894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).