(2R)-4-methyl-2-[(1S,2R,9R,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]pentanoic acid

C24H25N3O5S2 — CID 98151868

IUPAC(2R)-4-methyl-2-[(1S,2R,9R,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]pentanoic acid
SMILESCC(C)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](c5cccnc5)[C@H]34)[C@@H]2C1=O
InChIInChI=1S/C24H25N3O5S2/c1-9(2)6-13(23(30)31)27-21(28)16-11-7-12(17(16)22(27)29)18-15(11)14(10-4-3-5-25-8-10)19-20(33-18)26-24(32)34-19/h3-5,8-9,11-18H,6-7H2,1-2H3,(H,26,32)(H,30,31)/t11-,12+,13-,14+,15+,16-,17+,18-/m1/s1
InChIKeyBDHMULYMCDXLER-UQKUGBCVSA-N
MW499.61 g/mol
LogP2.80
Rot. Bonds5

About (2R)-4-methyl-2-[(1S,2R,9R,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]pentanoic acid

(2R)-4-methyl-2-[(1S,2R,9R,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]pentanoic acid (PubChem CID 98151868) has the molecular formula C24H25N3O5S2 and a molecular weight of 499.61 g/mol. Its IUPAC name is (2R)-4-methyl-2-[(1S,2R,9R,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]pentanoic acid.

Molecular Properties

Compound Name(2R)-4-methyl-2-[(1S,2R,9R,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]pentanoic acid
PubChem CID98151868
Molecular FormulaC24H25N3O5S2
Molecular Weight499.61 g/mol
Exact Mass499.12
IUPAC Name(2R)-4-methyl-2-[(1S,2R,9R,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]pentanoic acid
SMILESCC(C)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](c5cccnc5)[C@H]34)[C@@H]2C1=O
InChIInChI=1S/C24H25N3O5S2/c1-9(2)6-13(23(30)31)27-21(28)16-11-7-12(17(16)22(27)29)18-15(11)14(10-4-3-5-25-8-10)19-20(33-18)26-24(32)34-19/h3-5,8-9,11-18H,6-7H2,1-2H3,(H,26,32)(H,30,31)/t11-,12+,13-,14+,15+,16-,17+,18-/m1/s1
InChIKeyBDHMULYMCDXLER-UQKUGBCVSA-N
XLogP2.80
TPSA120.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.61
LogP ≤ 52.80
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 (2R)-4-methyl-2-[(1S,2R,9R,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]pentanoic acid with MolForge

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Related Compounds

(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
4-methyl-2-[6,13,15-trioxo-9-(4-phenylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]pentanoic acid
CID 16558083
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
2-[(9S)-9-(4-tert-butylphenyl)-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 19252187
(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
(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-(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
2-[(1R,2R,9R,10R,11R,12R,16S)-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]acetic acid
CID 98150343
2-[(1R,2R,9R,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]acetic acid
CID 99984918
3-[(1R,2S,9S,10R,11R,12R,16S)-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 98150325
4-(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)butanoic acid
CID 4969844
4-[(1R,2R,9R,10R,11R,12R,16S)-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]butanoic acid
CID 98150319

Frequently Asked Questions

What is the IUPAC name of (2R)-4-methyl-2-[(1S,2R,9R,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]pentanoic acid?
The IUPAC name of (2R)-4-methyl-2-[(1S,2R,9R,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]pentanoic acid (CID 98151868) is (2R)-4-methyl-2-[(1S,2R,9R,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]pentanoic acid.
What is the SMILES notation for (2R)-4-methyl-2-[(1S,2R,9R,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]pentanoic acid?
The canonical SMILES for (2R)-4-methyl-2-[(1S,2R,9R,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]pentanoic acid is CC(C)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](c5cccnc5)[C@H]34)[C@@H]2C1=O.
What is the InChIKey of (2R)-4-methyl-2-[(1S,2R,9R,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]pentanoic acid?
The InChIKey is BDHMULYMCDXLER-UQKUGBCVSA-N. The full InChI is InChI=1S/C24H25N3O5S2/c1-9(2)6-13(23(30)31)27-21(28)16-11-7-12(17(16)22(27)29)18-15(11)14(10-4-3-5-25-8-10)19-20(33-18)26-24(32)34-19/h3-5,8-9,11-18H,6-7H2,1-2H3,(H,26,32)(H,30,31)/t11-,12+,13-,14+,15+,16-,17+,18-/m1/s1.
What are the key properties of (2R)-4-methyl-2-[(1S,2R,9R,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]pentanoic acid?
(2R)-4-methyl-2-[(1S,2R,9R,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]pentanoic acid has a molecular weight of 499.61 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-methyl-2-[(1S,2R,9R,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]pentanoic acid is sourced from PubChem (CID 98151868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).