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]-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide

C43H53N7O8 — CID 138378483

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]-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-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]-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide (PubChem CID 138378483) has the molecular formula C43H53N7O8 and a molecular weight of 795.94 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]-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-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]-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
• PubChem CID: 138378483
• Molecular Formula: C43H53N7O8
• Molecular Weight: 795.94 g/mol
• Exact Mass: 795.40
• 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]-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
• SMILES: COc1ccc(C[C@@H]2NC(=O)[C@@H](NC(=O)c3cc(C)nc4onc(C)c34)Cc3ccc(cc3)OC[C@H](CC(C)C)NC(=O)CN(CC3CC3)C(=O)[C@@H](C)NC2=O)cc1
• InChI: InChI=1S/C43H53N7O8/c1-24(2)17-31-23-57-33-15-11-29(12-16-33)20-36(47-39(52)34-18-25(3)44-42-38(34)26(4)49-58-42)41(54)48-35(19-28-9-13-32(56-6)14-10-28)40(53)45-27(5)43(55)50(21-30-7-8-30)22-37(51)46-31/h9-16,18,24,27,30-31,35-36H,7-8,17,19-23H2,1-6H3,(H,45,53)(H,46,51)(H,47,52)(H,48,54)/t27-,31+,35+,36+/m1/s1
• InChIKey: WQSKZKWIWPPARI-ZIUFOHNRSA-N
• XLogP: 3.58
• TPSA: 194.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	795.94
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	4
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-[(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]-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-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]-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide (CID 138378483) 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]-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-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]-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-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]-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide is COc1ccc(C[C@@H]2NC(=O)[C@@H](NC(=O)c3cc(C)nc4onc(C)c34)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]-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide?

The InChIKey is WQSKZKWIWPPARI-ZIUFOHNRSA-N. The full InChI is InChI=1S/C43H53N7O8/c1-24(2)17-31-23-57-33-15-11-29(12-16-33)20-36(47-39(52)34-18-25(3)44-42-38(34)26(4)49-58-42)41(54)48-35(19-28-9-13-32(56-6)14-10-28)40(53)45-27(5)43(55)50(21-30-7-8-30)22-37(51)46-31/h9-16,18,24,27,30-31,35-36H,7-8,17,19-23H2,1-6H3,(H,45,53)(H,46,51)(H,47,52)(H,48,54)/t27-,31+,35+,36+/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]-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-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]-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide has a molecular weight of 795.94 g/mol, XLogP of 3.58, 9 rotatable bonds, 4 hydrogen bond donors, and 10 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]-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide is sourced from PubChem (CID 138378483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).