(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

C24H25N3O5S2 — CID 98176482

IUPAC(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
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](c5ccc(N(C)C)cc5)[C@H]34)[C@@H]2C1=O
InChIInChI=1S/C24H25N3O5S2/c1-9(23(30)31)27-21(28)16-12-8-13(17(16)22(27)29)18-15(12)14(19-20(33-18)25-24(32)34-19)10-4-6-11(7-5-10)26(2)3/h4-7,9,12-18H,8H2,1-3H3,(H,25,32)(H,30,31)/t9-,12+,13-,14-,15-,16+,17-,18+/m0/s1
InChIKeyFBHZBLHSTRRTPG-DPWYGKHBSA-N
MW499.61 g/mol
LogP2.45
Rot. Bonds4

About (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

(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 (PubChem CID 98176482) has the molecular formula C24H25N3O5S2 and a molecular weight of 499.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID98176482
Molecular FormulaC24H25N3O5S2
Molecular Weight499.61 g/mol
Exact Mass499.12
IUPAC Name(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
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](c5ccc(N(C)C)cc5)[C@H]34)[C@@H]2C1=O
InChIInChI=1S/C24H25N3O5S2/c1-9(23(30)31)27-21(28)16-12-8-13(17(16)22(27)29)18-15(12)14(19-20(33-18)25-24(32)34-19)10-4-6-11(7-5-10)26(2)3/h4-7,9,12-18H,8H2,1-3H3,(H,25,32)(H,30,31)/t9-,12+,13-,14-,15-,16+,17-,18+/m0/s1
InChIKeyFBHZBLHSTRRTPG-DPWYGKHBSA-N
XLogP2.45
TPSA110.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.61
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(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
(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]-3-methylbutanoic acid
CID 124764609
(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
(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
(2R)-2-[(1R,2S,9S,10S,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]-4-methylpentanoic acid
CID 124834401
(2R)-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]-4-methylpentanoic acid
CID 98176420
3-[(1S,2R,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 124765136
(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
(10S)-9-[4-(dimethylamino)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 43842136
4-[(1S,2R,9R,10S,11S,12S,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]butanoic acid
CID 124764669
(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,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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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](c5ccc(N(C)C)cc5)[C@H]34)[C@@H]2C1=O.
What is the InChIKey of (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?
The InChIKey is FBHZBLHSTRRTPG-DPWYGKHBSA-N. The full InChI is InChI=1S/C24H25N3O5S2/c1-9(23(30)31)27-21(28)16-12-8-13(17(16)22(27)29)18-15(12)14(19-20(33-18)25-24(32)34-19)10-4-6-11(7-5-10)26(2)3/h4-7,9,12-18H,8H2,1-3H3,(H,25,32)(H,30,31)/t9-,12+,13-,14-,15-,16+,17-,18+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 499.61 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 98176482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).