N-[(6S,10S,12S,15S,18S)-6-benzyl-15-[(1R)-1-hydroxyethyl]-18-methyl-4,7,13,16,19-pentaoxo-2-oxa-5,8,14,17,20-pentazatricyclo[21.2.2.08,12]heptacosa-1(26),23(27),24-trien-10-yl]-3-methylimidazole-4-carboxamide

C36H44N8O8 — CID 131946149

About N-[(6S,10S,12S,15S,18S)-6-benzyl-15-[(1R)-1-hydroxyethyl]-18-methyl-4,7,13,16,19-pentaoxo-2-oxa-5,8,14,17,20-pentazatricyclo[21.2.2.08,12]heptacosa-1(26),23(27),24-trien-10-yl]-3-methylimidazole-4-carboxamide

N-[(6S,10S,12S,15S,18S)-6-benzyl-15-[(1R)-1-hydroxyethyl]-18-methyl-4,7,13,16,19-pentaoxo-2-oxa-5,8,14,17,20-pentazatricyclo[21.2.2.08,12]heptacosa-1(26),23(27),24-trien-10-yl]-3-methylimidazole-4-carboxamide (PubChem CID 131946149) has the molecular formula C36H44N8O8 and a molecular weight of 716.80 g/mol. Its IUPAC name is N-[(6S,10S,12S,15S,18S)-6-benzyl-15-[(1R)-1-hydroxyethyl]-18-methyl-4,7,13,16,19-pentaoxo-2-oxa-5,8,14,17,20-pentazatricyclo[21.2.2.08,12]heptacosa-1(26),23(27),24-trien-10-yl]-3-methylimidazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(6S,10S,12S,15S,18S)-6-benzyl-15-[(1R)-1-hydroxyethyl]-18-methyl-4,7,13,16,19-pentaoxo-2-oxa-5,8,14,17,20-pentazatricyclo[21.2.2.08,12]heptacosa-1(26),23(27),24-trien-10-yl]-3-methylimidazole-4-carboxamide
• PubChem CID: 131946149
• Molecular Formula: C36H44N8O8
• Molecular Weight: 716.80 g/mol
• Exact Mass: 716.33
• IUPAC Name: N-[(6S,10S,12S,15S,18S)-6-benzyl-15-[(1R)-1-hydroxyethyl]-18-methyl-4,7,13,16,19-pentaoxo-2-oxa-5,8,14,17,20-pentazatricyclo[21.2.2.08,12]heptacosa-1(26),23(27),24-trien-10-yl]-3-methylimidazole-4-carboxamide
• SMILES: C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2C[C@H](NC(=O)c3cncn3C)CN2C(=O)[C@H](Cc2ccccc2)NC(=O)COc2ccc(cc2)CCNC1=O
• InChI: InChI=1S/C36H44N8O8/c1-21-32(47)38-14-13-23-9-11-26(12-10-23)52-19-30(46)41-27(15-24-7-5-4-6-8-24)36(51)44-18-25(40-34(49)29-17-37-20-43(29)3)16-28(44)33(48)42-31(22(2)45)35(50)39-21/h4-12,17,20-22,25,27-28,31,45H,13-16,18-19H2,1-3H3,(H,38,47)(H,39,50)(H,40,49)(H,41,46)(H,42,48)/t21-,22+,25-,27-,28-,31-/m0/s1
• InChIKey: CUFCPWGMEMATPL-FGNYWQNSSA-N
• XLogP: -1.03
• TPSA: 213.09 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.80
LogP ≤ 5	-1.03
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(6S,10S,12S,15S,18S)-6-benzyl-15-[(1R)-1-hydroxyethyl]-18-methyl-4,7,13,16,19-pentaoxo-2-oxa-5,8,14,17,20-pentazatricyclo[21.2.2.08,12]heptacosa-1(26),23(27),24-trien-10-yl]-3-methylimidazole-4-carboxamide?

The IUPAC name of N-[(6S,10S,12S,15S,18S)-6-benzyl-15-[(1R)-1-hydroxyethyl]-18-methyl-4,7,13,16,19-pentaoxo-2-oxa-5,8,14,17,20-pentazatricyclo[21.2.2.08,12]heptacosa-1(26),23(27),24-trien-10-yl]-3-methylimidazole-4-carboxamide (CID 131946149) is N-[(6S,10S,12S,15S,18S)-6-benzyl-15-[(1R)-1-hydroxyethyl]-18-methyl-4,7,13,16,19-pentaoxo-2-oxa-5,8,14,17,20-pentazatricyclo[21.2.2.08,12]heptacosa-1(26),23(27),24-trien-10-yl]-3-methylimidazole-4-carboxamide.

What is the SMILES notation for N-[(6S,10S,12S,15S,18S)-6-benzyl-15-[(1R)-1-hydroxyethyl]-18-methyl-4,7,13,16,19-pentaoxo-2-oxa-5,8,14,17,20-pentazatricyclo[21.2.2.08,12]heptacosa-1(26),23(27),24-trien-10-yl]-3-methylimidazole-4-carboxamide?

The canonical SMILES for N-[(6S,10S,12S,15S,18S)-6-benzyl-15-[(1R)-1-hydroxyethyl]-18-methyl-4,7,13,16,19-pentaoxo-2-oxa-5,8,14,17,20-pentazatricyclo[21.2.2.08,12]heptacosa-1(26),23(27),24-trien-10-yl]-3-methylimidazole-4-carboxamide is C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2C[C@H](NC(=O)c3cncn3C)CN2C(=O)[C@H](Cc2ccccc2)NC(=O)COc2ccc(cc2)CCNC1=O.

What is the InChIKey of N-[(6S,10S,12S,15S,18S)-6-benzyl-15-[(1R)-1-hydroxyethyl]-18-methyl-4,7,13,16,19-pentaoxo-2-oxa-5,8,14,17,20-pentazatricyclo[21.2.2.08,12]heptacosa-1(26),23(27),24-trien-10-yl]-3-methylimidazole-4-carboxamide?

The InChIKey is CUFCPWGMEMATPL-FGNYWQNSSA-N. The full InChI is InChI=1S/C36H44N8O8/c1-21-32(47)38-14-13-23-9-11-26(12-10-23)52-19-30(46)41-27(15-24-7-5-4-6-8-24)36(51)44-18-25(40-34(49)29-17-37-20-43(29)3)16-28(44)33(48)42-31(22(2)45)35(50)39-21/h4-12,17,20-22,25,27-28,31,45H,13-16,18-19H2,1-3H3,(H,38,47)(H,39,50)(H,40,49)(H,41,46)(H,42,48)/t21-,22+,25-,27-,28-,31-/m0/s1.

What are the key properties of N-[(6S,10S,12S,15S,18S)-6-benzyl-15-[(1R)-1-hydroxyethyl]-18-methyl-4,7,13,16,19-pentaoxo-2-oxa-5,8,14,17,20-pentazatricyclo[21.2.2.08,12]heptacosa-1(26),23(27),24-trien-10-yl]-3-methylimidazole-4-carboxamide?

N-[(6S,10S,12S,15S,18S)-6-benzyl-15-[(1R)-1-hydroxyethyl]-18-methyl-4,7,13,16,19-pentaoxo-2-oxa-5,8,14,17,20-pentazatricyclo[21.2.2.08,12]heptacosa-1(26),23(27),24-trien-10-yl]-3-methylimidazole-4-carboxamide has a molecular weight of 716.80 g/mol, XLogP of -1.03, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6S,10S,12S,15S,18S)-6-benzyl-15-[(1R)-1-hydroxyethyl]-18-methyl-4,7,13,16,19-pentaoxo-2-oxa-5,8,14,17,20-pentazatricyclo[21.2.2.08,12]heptacosa-1(26),23(27),24-trien-10-yl]-3-methylimidazole-4-carboxamide is sourced from PubChem (CID 131946149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).