N-[(10S)-10-[(2S,4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidine-1-carbonyl]-11,11-dimethyl-8-oxododecyl]-3-(5H-pyrido[4,3-b]indol-7-yl)propanamide;N-[2-[2-[[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethyl]-2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]acetamide

C85H95N13O12S — CID 158595959

About N-[(10S)-10-[(2S,4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidine-1-carbonyl]-11,11-dimethyl-8-oxododecyl]-3-(5H-pyrido[4,3-b]indol-7-yl)propanamide;N-[2-[2-[[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethyl]-2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]acetamide

N-[(10S)-10-[(2S,4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidine-1-carbonyl]-11,11-dimethyl-8-oxododecyl]-3-(5H-pyrido[4,3-b]indol-7-yl)propanamide;N-[2-[2-[[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethyl]-2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]acetamide (PubChem CID 158595959) has the molecular formula C85H95N13O12S and a molecular weight of 1522.84 g/mol. Its IUPAC name is N-[(10S)-10-[(2S,4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidine-1-carbonyl]-11,11-dimethyl-8-oxododecyl]-3-(5H-pyrido[4,3-b]indol-7-yl)propanamide;N-[2-[2-[[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethyl]-2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]acetamide.

Molecular Properties

• Compound Name: N-[(10S)-10-[(2S,4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidine-1-carbonyl]-11,11-dimethyl-8-oxododecyl]-3-(5H-pyrido[4,3-b]indol-7-yl)propanamide;N-[2-[2-[[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethyl]-2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]acetamide
• PubChem CID: 158595959
• Molecular Formula: C85H95N13O12S
• Molecular Weight: 1522.84 g/mol
• Exact Mass: 1521.69
• IUPAC Name: N-[(10S)-10-[(2S,4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidine-1-carbonyl]-11,11-dimethyl-8-oxododecyl]-3-(5H-pyrido[4,3-b]indol-7-yl)propanamide;N-[2-[2-[[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethyl]-2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]acetamide
• SMILES: C=C(N[C@@H](C)c1ccc(-c2scnc2C)cc1)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](CC(=O)CCCCCCCNC(=O)CCc1ccc2c(c1)[nH]c1ccncc12)C(C)(C)C.C=C1CCC(N2C(=O)c3cccc(OCC(=O)NCCOCCNC(=O)COc4ccc(-c5ccc6c(c5)[nH]c5ccncc56)cn4)c3C2=O)C(=O)N1
• InChI: InChI=1S/C47H60N6O4S.C38H35N7O8/c1-30(34-15-17-35(18-16-34)45-32(3)50-29-58-45)51-31(2)43-26-37(55)28-53(43)46(57)40(47(4,5)6)25-36(54)12-10-8-7-9-11-22-49-44(56)20-14-33-13-19-38-39-27-48-23-21-41(39)52-42(38)24-33;1-22-5-9-30(36(48)43-22)45-37(49)26-3-2-4-31(35(26)38(45)50)52-20-32(46)40-13-15-51-16-14-41-33(47)21-53-34-10-7-24(18-42-34)23-6-8-25-27-19-39-12-11-28(27)44-29(25)17-23/h13,15-19,21,23-24,27,29-30,37,40,43,51-52,55H,2,7-12,14,20,22,25-26,28H2,1,3-6H3,(H,49,56);2-4,6-8,10-12,17-19,30,44H,1,5,9,13-16,20-21H2,(H,40,46)(H,41,47)(H,43,48)/t30-,37+,40+,43-;/m0./s1
• InChIKey: HVAJAVJEWJUUBY-VYUNBAHQSA-N
• XLogP: 11.86
• TPSA: 334.25 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 33
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1522.84
LogP ≤ 5	11.86
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(10S)-10-[(2S,4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidine-1-carbonyl]-11,11-dimethyl-8-oxododecyl]-3-(5H-pyrido[4,3-b]indol-7-yl)propanamide;N-[2-[2-[[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethyl]-2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]acetamide?

The IUPAC name of N-[(10S)-10-[(2S,4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidine-1-carbonyl]-11,11-dimethyl-8-oxododecyl]-3-(5H-pyrido[4,3-b]indol-7-yl)propanamide;N-[2-[2-[[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethyl]-2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]acetamide (CID 158595959) is N-[(10S)-10-[(2S,4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidine-1-carbonyl]-11,11-dimethyl-8-oxododecyl]-3-(5H-pyrido[4,3-b]indol-7-yl)propanamide;N-[2-[2-[[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethyl]-2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]acetamide.

What is the SMILES notation for N-[(10S)-10-[(2S,4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidine-1-carbonyl]-11,11-dimethyl-8-oxododecyl]-3-(5H-pyrido[4,3-b]indol-7-yl)propanamide;N-[2-[2-[[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethyl]-2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]acetamide?

The canonical SMILES for N-[(10S)-10-[(2S,4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidine-1-carbonyl]-11,11-dimethyl-8-oxododecyl]-3-(5H-pyrido[4,3-b]indol-7-yl)propanamide;N-[2-[2-[[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethyl]-2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]acetamide is C=C(N[C@@H](C)c1ccc(-c2scnc2C)cc1)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](CC(=O)CCCCCCCNC(=O)CCc1ccc2c(c1)[nH]c1ccncc12)C(C)(C)C.C=C1CCC(N2C(=O)c3cccc(OCC(=O)NCCOCCNC(=O)COc4ccc(-c5ccc6c(c5)[nH]c5ccncc56)cn4)c3C2=O)C(=O)N1.

What is the InChIKey of N-[(10S)-10-[(2S,4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidine-1-carbonyl]-11,11-dimethyl-8-oxododecyl]-3-(5H-pyrido[4,3-b]indol-7-yl)propanamide;N-[2-[2-[[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethyl]-2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]acetamide?

The InChIKey is HVAJAVJEWJUUBY-VYUNBAHQSA-N. The full InChI is InChI=1S/C47H60N6O4S.C38H35N7O8/c1-30(34-15-17-35(18-16-34)45-32(3)50-29-58-45)51-31(2)43-26-37(55)28-53(43)46(57)40(47(4,5)6)25-36(54)12-10-8-7-9-11-22-49-44(56)20-14-33-13-19-38-39-27-48-23-21-41(39)52-42(38)24-33;1-22-5-9-30(36(48)43-22)45-37(49)26-3-2-4-31(35(26)38(45)50)52-20-32(46)40-13-15-51-16-14-41-33(47)21-53-34-10-7-24(18-42-34)23-6-8-25-27-19-39-12-11-28(27)44-29(25)17-23/h13,15-19,21,23-24,27,29-30,37,40,43,51-52,55H,2,7-12,14,20,22,25-26,28H2,1,3-6H3,(H,49,56);2-4,6-8,10-12,17-19,30,44H,1,5,9,13-16,20-21H2,(H,40,46)(H,41,47)(H,43,48)/t30-,37+,40+,43-;/m0./s1.

What are the key properties of N-[(10S)-10-[(2S,4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidine-1-carbonyl]-11,11-dimethyl-8-oxododecyl]-3-(5H-pyrido[4,3-b]indol-7-yl)propanamide;N-[2-[2-[[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethyl]-2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]acetamide?

N-[(10S)-10-[(2S,4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidine-1-carbonyl]-11,11-dimethyl-8-oxododecyl]-3-(5H-pyrido[4,3-b]indol-7-yl)propanamide;N-[2-[2-[[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethyl]-2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]acetamide has a molecular weight of 1522.84 g/mol, XLogP of 11.86, 33 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(10S)-10-[(2S,4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidine-1-carbonyl]-11,11-dimethyl-8-oxododecyl]-3-(5H-pyrido[4,3-b]indol-7-yl)propanamide;N-[2-[2-[[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethyl]-2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]acetamide is sourced from PubChem (CID 158595959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).