N-[(4S,10R,13S,16S)-8-(cyclopropylmethyl)-13-[(4-methoxyphenyl)methyl]-10-methyl-4-(2-methylpropyl)-6,9,12,15-tetraoxo-2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-trien-16-yl]-2-oxo-1,3-dihydroimidazole-4-carboxamide

C38H49N7O8 — CID 138806118

About N-[(4S,10R,13S,16S)-8-(cyclopropylmethyl)-13-[(4-methoxyphenyl)methyl]-10-methyl-4-(2-methylpropyl)-6,9,12,15-tetraoxo-2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-trien-16-yl]-2-oxo-1,3-dihydroimidazole-4-carboxamide

N-[(4S,10R,13S,16S)-8-(cyclopropylmethyl)-13-[(4-methoxyphenyl)methyl]-10-methyl-4-(2-methylpropyl)-6,9,12,15-tetraoxo-2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-trien-16-yl]-2-oxo-1,3-dihydroimidazole-4-carboxamide (PubChem CID 138806118) has the molecular formula C38H49N7O8 and a molecular weight of 731.85 g/mol. Its IUPAC name is N-[(4S,10R,13S,16S)-8-(cyclopropylmethyl)-13-[(4-methoxyphenyl)methyl]-10-methyl-4-(2-methylpropyl)-6,9,12,15-tetraoxo-2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-trien-16-yl]-2-oxo-1,3-dihydroimidazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(4S,10R,13S,16S)-8-(cyclopropylmethyl)-13-[(4-methoxyphenyl)methyl]-10-methyl-4-(2-methylpropyl)-6,9,12,15-tetraoxo-2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-trien-16-yl]-2-oxo-1,3-dihydroimidazole-4-carboxamide
• PubChem CID: 138806118
• Molecular Formula: C38H49N7O8
• Molecular Weight: 731.85 g/mol
• Exact Mass: 731.36
• IUPAC Name: N-[(4S,10R,13S,16S)-8-(cyclopropylmethyl)-13-[(4-methoxyphenyl)methyl]-10-methyl-4-(2-methylpropyl)-6,9,12,15-tetraoxo-2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-trien-16-yl]-2-oxo-1,3-dihydroimidazole-4-carboxamide
• SMILES: COc1ccc(C[C@@H]2NC(=O)[C@@H](NC(=O)c3c[nH]c(=O)[nH]3)Cc3ccc(cc3)OC[C@H](CC(C)C)NC(=O)CN(CC3CC3)C(=O)[C@@H](C)NC2=O)cc1
• InChI: InChI=1S/C38H49N7O8/c1-22(2)15-27-21-53-29-13-9-25(10-14-29)17-31(43-36(49)32-18-39-38(51)44-32)35(48)42-30(16-24-7-11-28(52-4)12-8-24)34(47)40-23(3)37(50)45(19-26-5-6-26)20-33(46)41-27/h7-14,18,22-23,26-27,30-31H,5-6,15-17,19-21H2,1-4H3,(H,40,47)(H,41,46)(H,42,48)(H,43,49)(H2,39,44,51)/t23-,27+,30+,31+/m1/s1
• InChIKey: HROLVRUSRWKWGW-XHCLBPLVSA-N
• XLogP: 1.45
• TPSA: 203.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.85
LogP ≤ 5	1.45
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(4S,10R,13S,16S)-8-(cyclopropylmethyl)-13-[(4-methoxyphenyl)methyl]-10-methyl-4-(2-methylpropyl)-6,9,12,15-tetraoxo-2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-trien-16-yl]-2-oxo-1,3-dihydroimidazole-4-carboxamide?

The IUPAC name of N-[(4S,10R,13S,16S)-8-(cyclopropylmethyl)-13-[(4-methoxyphenyl)methyl]-10-methyl-4-(2-methylpropyl)-6,9,12,15-tetraoxo-2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-trien-16-yl]-2-oxo-1,3-dihydroimidazole-4-carboxamide (CID 138806118) is N-[(4S,10R,13S,16S)-8-(cyclopropylmethyl)-13-[(4-methoxyphenyl)methyl]-10-methyl-4-(2-methylpropyl)-6,9,12,15-tetraoxo-2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-trien-16-yl]-2-oxo-1,3-dihydroimidazole-4-carboxamide.

What is the SMILES notation for N-[(4S,10R,13S,16S)-8-(cyclopropylmethyl)-13-[(4-methoxyphenyl)methyl]-10-methyl-4-(2-methylpropyl)-6,9,12,15-tetraoxo-2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-trien-16-yl]-2-oxo-1,3-dihydroimidazole-4-carboxamide?

The canonical SMILES for N-[(4S,10R,13S,16S)-8-(cyclopropylmethyl)-13-[(4-methoxyphenyl)methyl]-10-methyl-4-(2-methylpropyl)-6,9,12,15-tetraoxo-2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-trien-16-yl]-2-oxo-1,3-dihydroimidazole-4-carboxamide is COc1ccc(C[C@@H]2NC(=O)[C@@H](NC(=O)c3c[nH]c(=O)[nH]3)Cc3ccc(cc3)OC[C@H](CC(C)C)NC(=O)CN(CC3CC3)C(=O)[C@@H](C)NC2=O)cc1.

What is the InChIKey of N-[(4S,10R,13S,16S)-8-(cyclopropylmethyl)-13-[(4-methoxyphenyl)methyl]-10-methyl-4-(2-methylpropyl)-6,9,12,15-tetraoxo-2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-trien-16-yl]-2-oxo-1,3-dihydroimidazole-4-carboxamide?

The InChIKey is HROLVRUSRWKWGW-XHCLBPLVSA-N. The full InChI is InChI=1S/C38H49N7O8/c1-22(2)15-27-21-53-29-13-9-25(10-14-29)17-31(43-36(49)32-18-39-38(51)44-32)35(48)42-30(16-24-7-11-28(52-4)12-8-24)34(47)40-23(3)37(50)45(19-26-5-6-26)20-33(46)41-27/h7-14,18,22-23,26-27,30-31H,5-6,15-17,19-21H2,1-4H3,(H,40,47)(H,41,46)(H,42,48)(H,43,49)(H2,39,44,51)/t23-,27+,30+,31+/m1/s1.

What are the key properties of N-[(4S,10R,13S,16S)-8-(cyclopropylmethyl)-13-[(4-methoxyphenyl)methyl]-10-methyl-4-(2-methylpropyl)-6,9,12,15-tetraoxo-2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-trien-16-yl]-2-oxo-1,3-dihydroimidazole-4-carboxamide?

N-[(4S,10R,13S,16S)-8-(cyclopropylmethyl)-13-[(4-methoxyphenyl)methyl]-10-methyl-4-(2-methylpropyl)-6,9,12,15-tetraoxo-2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-trien-16-yl]-2-oxo-1,3-dihydroimidazole-4-carboxamide has a molecular weight of 731.85 g/mol, XLogP of 1.45, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4S,10R,13S,16S)-8-(cyclopropylmethyl)-13-[(4-methoxyphenyl)methyl]-10-methyl-4-(2-methylpropyl)-6,9,12,15-tetraoxo-2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-trien-16-yl]-2-oxo-1,3-dihydroimidazole-4-carboxamide is sourced from PubChem (CID 138806118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).