(3S,6R,12R,15R,18R,21S,24S)-3-[[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]-21-[(4-fluorophenyl)methyl]-6-(hydroxymethyl)-15-(1H-indol-3-ylmethyl)-18-methyl-4,7,13,16,19,22-hexaoxo-5,8,14,17,20,23,29,30,31-nonazatricyclo[27.2.1.08,12]dotriaconta-1(32),30-diene-24-carboxamide

C60H82FN15O14S — CID 155330854

About (3S,6R,12R,15R,18R,21S,24S)-3-[[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]-21-[(4-fluorophenyl)methyl]-6-(hydroxymethyl)-15-(1H-indol-3-ylmethyl)-18-methyl-4,7,13,16,19,22-hexaoxo-5,8,14,17,20,23,29,30,31-nonazatricyclo[27.2.1.08,12]dotriaconta-1(32),30-diene-24-carboxamide

(3S,6R,12R,15R,18R,21S,24S)-3-[[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]-21-[(4-fluorophenyl)methyl]-6-(hydroxymethyl)-15-(1H-indol-3-ylmethyl)-18-methyl-4,7,13,16,19,22-hexaoxo-5,8,14,17,20,23,29,30,31-nonazatricyclo[27.2.1.08,12]dotriaconta-1(32),30-diene-24-carboxamide (PubChem CID 155330854) has the molecular formula C60H82FN15O14S and a molecular weight of 1288.47 g/mol. Its IUPAC name is (3S,6R,12R,15R,18R,21S,24S)-3-[[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]-21-[(4-fluorophenyl)methyl]-6-(hydroxymethyl)-15-(1H-indol-3-ylmethyl)-18-methyl-4,7,13,16,19,22-hexaoxo-5,8,14,17,20,23,29,30,31-nonazatricyclo[27.2.1.08,12]dotriaconta-1(32),30-diene-24-carboxamide.

Molecular Properties

• Compound Name: (3S,6R,12R,15R,18R,21S,24S)-3-[[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]-21-[(4-fluorophenyl)methyl]-6-(hydroxymethyl)-15-(1H-indol-3-ylmethyl)-18-methyl-4,7,13,16,19,22-hexaoxo-5,8,14,17,20,23,29,30,31-nonazatricyclo[27.2.1.08,12]dotriaconta-1(32),30-diene-24-carboxamide
• PubChem CID: 155330854
• Molecular Formula: C60H82FN15O14S
• Molecular Weight: 1288.47 g/mol
• Exact Mass: 1287.59
• IUPAC Name: (3S,6R,12R,15R,18R,21S,24S)-3-[[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]-21-[(4-fluorophenyl)methyl]-6-(hydroxymethyl)-15-(1H-indol-3-ylmethyl)-18-methyl-4,7,13,16,19,22-hexaoxo-5,8,14,17,20,23,29,30,31-nonazatricyclo[27.2.1.08,12]dotriaconta-1(32),30-diene-24-carboxamide
• SMILES: C[C@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2CCCN2C(=O)[C@@H](CO)NC(=O)[C@@H](NC(=O)COCCOCCOCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)Cc2cn(nn2)CCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(F)cc2)NC1=O
• InChI: InChI=1S/C60H82FN15O14S/c1-35-54(81)68-43(27-36-15-17-38(61)18-16-36)56(83)67-42(53(62)80)11-6-7-20-75-31-39(73-74-75)29-45(66-51(79)33-90-26-25-89-24-23-88-22-19-63-50(78)14-5-4-13-49-52-47(34-91-49)71-60(87)72-52)57(84)70-46(32-77)59(86)76-21-8-12-48(76)58(85)69-44(55(82)65-35)28-37-30-64-41-10-3-2-9-40(37)41/h2-3,9-10,15-18,30-31,35,42-49,52,64,77H,4-8,11-14,19-29,32-34H2,1H3,(H2,62,80)(H,63,78)(H,65,82)(H,66,79)(H,67,83)(H,68,81)(H,69,85)(H,70,84)(H2,71,72,87)/t35-,42+,43+,44-,45+,46-,47+,48-,49+,52+/m1/s1
• InChIKey: MZGWPBKWAFTMDJ-LRJAZHSDSA-N
• XLogP: -1.60
• TPSA: 402.65 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 18
• Rotatable Bonds: 23
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1288.47
LogP ≤ 5	-1.60
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,6R,12R,15R,18R,21S,24S)-3-[[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]-21-[(4-fluorophenyl)methyl]-6-(hydroxymethyl)-15-(1H-indol-3-ylmethyl)-18-methyl-4,7,13,16,19,22-hexaoxo-5,8,14,17,20,23,29,30,31-nonazatricyclo[27.2.1.08,12]dotriaconta-1(32),30-diene-24-carboxamide?

The IUPAC name of (3S,6R,12R,15R,18R,21S,24S)-3-[[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]-21-[(4-fluorophenyl)methyl]-6-(hydroxymethyl)-15-(1H-indol-3-ylmethyl)-18-methyl-4,7,13,16,19,22-hexaoxo-5,8,14,17,20,23,29,30,31-nonazatricyclo[27.2.1.08,12]dotriaconta-1(32),30-diene-24-carboxamide (CID 155330854) is (3S,6R,12R,15R,18R,21S,24S)-3-[[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]-21-[(4-fluorophenyl)methyl]-6-(hydroxymethyl)-15-(1H-indol-3-ylmethyl)-18-methyl-4,7,13,16,19,22-hexaoxo-5,8,14,17,20,23,29,30,31-nonazatricyclo[27.2.1.08,12]dotriaconta-1(32),30-diene-24-carboxamide.

What is the SMILES notation for (3S,6R,12R,15R,18R,21S,24S)-3-[[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]-21-[(4-fluorophenyl)methyl]-6-(hydroxymethyl)-15-(1H-indol-3-ylmethyl)-18-methyl-4,7,13,16,19,22-hexaoxo-5,8,14,17,20,23,29,30,31-nonazatricyclo[27.2.1.08,12]dotriaconta-1(32),30-diene-24-carboxamide?

The canonical SMILES for (3S,6R,12R,15R,18R,21S,24S)-3-[[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]-21-[(4-fluorophenyl)methyl]-6-(hydroxymethyl)-15-(1H-indol-3-ylmethyl)-18-methyl-4,7,13,16,19,22-hexaoxo-5,8,14,17,20,23,29,30,31-nonazatricyclo[27.2.1.08,12]dotriaconta-1(32),30-diene-24-carboxamide is C[C@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2CCCN2C(=O)[C@@H](CO)NC(=O)[C@@H](NC(=O)COCCOCCOCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)Cc2cn(nn2)CCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(F)cc2)NC1=O.

What is the InChIKey of (3S,6R,12R,15R,18R,21S,24S)-3-[[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]-21-[(4-fluorophenyl)methyl]-6-(hydroxymethyl)-15-(1H-indol-3-ylmethyl)-18-methyl-4,7,13,16,19,22-hexaoxo-5,8,14,17,20,23,29,30,31-nonazatricyclo[27.2.1.08,12]dotriaconta-1(32),30-diene-24-carboxamide?

The InChIKey is MZGWPBKWAFTMDJ-LRJAZHSDSA-N. The full InChI is InChI=1S/C60H82FN15O14S/c1-35-54(81)68-43(27-36-15-17-38(61)18-16-36)56(83)67-42(53(62)80)11-6-7-20-75-31-39(73-74-75)29-45(66-51(79)33-90-26-25-89-24-23-88-22-19-63-50(78)14-5-4-13-49-52-47(34-91-49)71-60(87)72-52)57(84)70-46(32-77)59(86)76-21-8-12-48(76)58(85)69-44(55(82)65-35)28-37-30-64-41-10-3-2-9-40(37)41/h2-3,9-10,15-18,30-31,35,42-49,52,64,77H,4-8,11-14,19-29,32-34H2,1H3,(H2,62,80)(H,63,78)(H,65,82)(H,66,79)(H,67,83)(H,68,81)(H,69,85)(H,70,84)(H2,71,72,87)/t35-,42+,43+,44-,45+,46-,47+,48-,49+,52+/m1/s1.

What are the key properties of (3S,6R,12R,15R,18R,21S,24S)-3-[[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]-21-[(4-fluorophenyl)methyl]-6-(hydroxymethyl)-15-(1H-indol-3-ylmethyl)-18-methyl-4,7,13,16,19,22-hexaoxo-5,8,14,17,20,23,29,30,31-nonazatricyclo[27.2.1.08,12]dotriaconta-1(32),30-diene-24-carboxamide?

(3S,6R,12R,15R,18R,21S,24S)-3-[[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]-21-[(4-fluorophenyl)methyl]-6-(hydroxymethyl)-15-(1H-indol-3-ylmethyl)-18-methyl-4,7,13,16,19,22-hexaoxo-5,8,14,17,20,23,29,30,31-nonazatricyclo[27.2.1.08,12]dotriaconta-1(32),30-diene-24-carboxamide has a molecular weight of 1288.47 g/mol, XLogP of -1.60, 23 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6R,12R,15R,18R,21S,24S)-3-[[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]-21-[(4-fluorophenyl)methyl]-6-(hydroxymethyl)-15-(1H-indol-3-ylmethyl)-18-methyl-4,7,13,16,19,22-hexaoxo-5,8,14,17,20,23,29,30,31-nonazatricyclo[27.2.1.08,12]dotriaconta-1(32),30-diene-24-carboxamide is sourced from PubChem (CID 155330854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).