(6S,18S,21S,24S)-N-[3-[2-[2-[3-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-21-(4-aminobutyl)-24-(3-amino-3-oxopropyl)-18-(1H-imidazol-5-ylmethyl)-8,14,17,20,23,26-hexaoxo-1,7,13,16,19,22,25,30,31-nonazatricyclo[27.2.1.09,13]dotriaconta-29(32),30-diene-6-carboxamide

C55H89N17O13S — CID 146490271

About (6S,18S,21S,24S)-N-[3-[2-[2-[3-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-21-(4-aminobutyl)-24-(3-amino-3-oxopropyl)-18-(1H-imidazol-5-ylmethyl)-8,14,17,20,23,26-hexaoxo-1,7,13,16,19,22,25,30,31-nonazatricyclo[27.2.1.09,13]dotriaconta-29(32),30-diene-6-carboxamide

(6S,18S,21S,24S)-N-[3-[2-[2-[3-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-21-(4-aminobutyl)-24-(3-amino-3-oxopropyl)-18-(1H-imidazol-5-ylmethyl)-8,14,17,20,23,26-hexaoxo-1,7,13,16,19,22,25,30,31-nonazatricyclo[27.2.1.09,13]dotriaconta-29(32),30-diene-6-carboxamide (PubChem CID 146490271) has the molecular formula C55H89N17O13S and a molecular weight of 1228.49 g/mol. Its IUPAC name is (6S,18S,21S,24S)-N-[3-[2-[2-[3-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-21-(4-aminobutyl)-24-(3-amino-3-oxopropyl)-18-(1H-imidazol-5-ylmethyl)-8,14,17,20,23,26-hexaoxo-1,7,13,16,19,22,25,30,31-nonazatricyclo[27.2.1.09,13]dotriaconta-29(32),30-diene-6-carboxamide.

Molecular Properties

• Compound Name: (6S,18S,21S,24S)-N-[3-[2-[2-[3-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-21-(4-aminobutyl)-24-(3-amino-3-oxopropyl)-18-(1H-imidazol-5-ylmethyl)-8,14,17,20,23,26-hexaoxo-1,7,13,16,19,22,25,30,31-nonazatricyclo[27.2.1.09,13]dotriaconta-29(32),30-diene-6-carboxamide
• PubChem CID: 146490271
• Molecular Formula: C55H89N17O13S
• Molecular Weight: 1228.49 g/mol
• Exact Mass: 1227.65
• IUPAC Name: (6S,18S,21S,24S)-N-[3-[2-[2-[3-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-21-(4-aminobutyl)-24-(3-amino-3-oxopropyl)-18-(1H-imidazol-5-ylmethyl)-8,14,17,20,23,26-hexaoxo-1,7,13,16,19,22,25,30,31-nonazatricyclo[27.2.1.09,13]dotriaconta-29(32),30-diene-6-carboxamide
• SMILES: NCCCC[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)CCc2cn(nn2)CCCC[C@@H](C(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@H]2SC[C@H]3NC(=O)N[C@H]32)NC(=O)C2CCCN2C(=O)CNC(=O)[C@H](Cc2cnc[nH]2)NC1=O
• InChI: InChI=1S/C55H89N17O13S/c56-19-5-3-10-39-52(79)66-41(30-37-31-58-35-62-37)51(78)61-32-48(76)72-23-7-12-43(72)54(81)65-38(11-4-6-22-71-33-36(69-70-71)15-18-47(75)63-40(53(80)64-39)16-17-45(57)73)50(77)60-21-9-25-84-27-29-85-28-26-83-24-8-20-59-46(74)14-2-1-13-44-49-42(34-86-44)67-55(82)68-49/h31,33,35,38-44,49H,1-30,32,34,56H2,(H2,57,73)(H,58,62)(H,59,74)(H,60,77)(H,61,78)(H,63,75)(H,64,80)(H,65,81)(H,66,79)(H2,67,68,82)/t38-,39-,40-,41-,42+,43?,44+,49+/m0/s1
• InChIKey: GSLJBKUHIKIUFJ-WOTQLKRSSA-N
• XLogP: -2.41
• TPSA: 421.33 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 19
• Rotatable Bonds: 29
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1228.49
LogP ≤ 5	-2.41
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	19

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 (6S,18S,21S,24S)-N-[3-[2-[2-[3-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-21-(4-aminobutyl)-24-(3-amino-3-oxopropyl)-18-(1H-imidazol-5-ylmethyl)-8,14,17,20,23,26-hexaoxo-1,7,13,16,19,22,25,30,31-nonazatricyclo[27.2.1.09,13]dotriaconta-29(32),30-diene-6-carboxamide?

The IUPAC name of (6S,18S,21S,24S)-N-[3-[2-[2-[3-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-21-(4-aminobutyl)-24-(3-amino-3-oxopropyl)-18-(1H-imidazol-5-ylmethyl)-8,14,17,20,23,26-hexaoxo-1,7,13,16,19,22,25,30,31-nonazatricyclo[27.2.1.09,13]dotriaconta-29(32),30-diene-6-carboxamide (CID 146490271) is (6S,18S,21S,24S)-N-[3-[2-[2-[3-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-21-(4-aminobutyl)-24-(3-amino-3-oxopropyl)-18-(1H-imidazol-5-ylmethyl)-8,14,17,20,23,26-hexaoxo-1,7,13,16,19,22,25,30,31-nonazatricyclo[27.2.1.09,13]dotriaconta-29(32),30-diene-6-carboxamide.

What is the SMILES notation for (6S,18S,21S,24S)-N-[3-[2-[2-[3-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-21-(4-aminobutyl)-24-(3-amino-3-oxopropyl)-18-(1H-imidazol-5-ylmethyl)-8,14,17,20,23,26-hexaoxo-1,7,13,16,19,22,25,30,31-nonazatricyclo[27.2.1.09,13]dotriaconta-29(32),30-diene-6-carboxamide?

The canonical SMILES for (6S,18S,21S,24S)-N-[3-[2-[2-[3-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-21-(4-aminobutyl)-24-(3-amino-3-oxopropyl)-18-(1H-imidazol-5-ylmethyl)-8,14,17,20,23,26-hexaoxo-1,7,13,16,19,22,25,30,31-nonazatricyclo[27.2.1.09,13]dotriaconta-29(32),30-diene-6-carboxamide is NCCCC[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)CCc2cn(nn2)CCCC[C@@H](C(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@H]2SC[C@H]3NC(=O)N[C@H]32)NC(=O)C2CCCN2C(=O)CNC(=O)[C@H](Cc2cnc[nH]2)NC1=O.

What is the InChIKey of (6S,18S,21S,24S)-N-[3-[2-[2-[3-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-21-(4-aminobutyl)-24-(3-amino-3-oxopropyl)-18-(1H-imidazol-5-ylmethyl)-8,14,17,20,23,26-hexaoxo-1,7,13,16,19,22,25,30,31-nonazatricyclo[27.2.1.09,13]dotriaconta-29(32),30-diene-6-carboxamide?

The InChIKey is GSLJBKUHIKIUFJ-WOTQLKRSSA-N. The full InChI is InChI=1S/C55H89N17O13S/c56-19-5-3-10-39-52(79)66-41(30-37-31-58-35-62-37)51(78)61-32-48(76)72-23-7-12-43(72)54(81)65-38(11-4-6-22-71-33-36(69-70-71)15-18-47(75)63-40(53(80)64-39)16-17-45(57)73)50(77)60-21-9-25-84-27-29-85-28-26-83-24-8-20-59-46(74)14-2-1-13-44-49-42(34-86-44)67-55(82)68-49/h31,33,35,38-44,49H,1-30,32,34,56H2,(H2,57,73)(H,58,62)(H,59,74)(H,60,77)(H,61,78)(H,63,75)(H,64,80)(H,65,81)(H,66,79)(H2,67,68,82)/t38-,39-,40-,41-,42+,43?,44+,49+/m0/s1.

What are the key properties of (6S,18S,21S,24S)-N-[3-[2-[2-[3-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-21-(4-aminobutyl)-24-(3-amino-3-oxopropyl)-18-(1H-imidazol-5-ylmethyl)-8,14,17,20,23,26-hexaoxo-1,7,13,16,19,22,25,30,31-nonazatricyclo[27.2.1.09,13]dotriaconta-29(32),30-diene-6-carboxamide?

(6S,18S,21S,24S)-N-[3-[2-[2-[3-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-21-(4-aminobutyl)-24-(3-amino-3-oxopropyl)-18-(1H-imidazol-5-ylmethyl)-8,14,17,20,23,26-hexaoxo-1,7,13,16,19,22,25,30,31-nonazatricyclo[27.2.1.09,13]dotriaconta-29(32),30-diene-6-carboxamide has a molecular weight of 1228.49 g/mol, XLogP of -2.41, 29 rotatable bonds, 12 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,18S,21S,24S)-N-[3-[2-[2-[3-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-21-(4-aminobutyl)-24-(3-amino-3-oxopropyl)-18-(1H-imidazol-5-ylmethyl)-8,14,17,20,23,26-hexaoxo-1,7,13,16,19,22,25,30,31-nonazatricyclo[27.2.1.09,13]dotriaconta-29(32),30-diene-6-carboxamide is sourced from PubChem (CID 146490271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).