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]-1-methylimidazole-2-carboxamide

C39H51N7O7 — CID 137336504

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]-1-methylimidazole-2-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]-1-methylimidazole-2-carboxamide (PubChem CID 137336504) has the molecular formula C39H51N7O7 and a molecular weight of 729.88 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]-1-methylimidazole-2-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]-1-methylimidazole-2-carboxamide
• PubChem CID: 137336504
• Molecular Formula: C39H51N7O7
• Molecular Weight: 729.88 g/mol
• Exact Mass: 729.38
• 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]-1-methylimidazole-2-carboxamide
• SMILES: COc1ccc(C[C@@H]2NC(=O)[C@@H](NC(=O)c3nccn3C)Cc3ccc(cc3)OC[C@H](CC(C)C)NC(=O)CN(CC3CC3)C(=O)[C@@H](C)NC2=O)cc1
• InChI: InChI=1S/C39H51N7O7/c1-24(2)18-29-23-53-31-14-10-27(11-15-31)20-33(44-38(50)35-40-16-17-45(35)4)37(49)43-32(19-26-8-12-30(52-5)13-9-26)36(48)41-25(3)39(51)46(21-28-6-7-28)22-34(47)42-29/h8-17,24-25,28-29,32-33H,6-7,18-23H2,1-5H3,(H,41,48)(H,42,47)(H,43,49)(H,44,50)/t25-,29+,32+,33+/m1/s1
• InChIKey: RDMGPOMGOGRYCD-KYVYNOIWSA-N
• XLogP: 2.16
• TPSA: 172.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	729.88
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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]-1-methylimidazole-2-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]-1-methylimidazole-2-carboxamide (CID 137336504) 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]-1-methylimidazole-2-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]-1-methylimidazole-2-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]-1-methylimidazole-2-carboxamide is COc1ccc(C[C@@H]2NC(=O)[C@@H](NC(=O)c3nccn3C)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]-1-methylimidazole-2-carboxamide?

The InChIKey is RDMGPOMGOGRYCD-KYVYNOIWSA-N. The full InChI is InChI=1S/C39H51N7O7/c1-24(2)18-29-23-53-31-14-10-27(11-15-31)20-33(44-38(50)35-40-16-17-45(35)4)37(49)43-32(19-26-8-12-30(52-5)13-9-26)36(48)41-25(3)39(51)46(21-28-6-7-28)22-34(47)42-29/h8-17,24-25,28-29,32-33H,6-7,18-23H2,1-5H3,(H,41,48)(H,42,47)(H,43,49)(H,44,50)/t25-,29+,32+,33+/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]-1-methylimidazole-2-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]-1-methylimidazole-2-carboxamide has a molecular weight of 729.88 g/mol, XLogP of 2.16, 9 rotatable bonds, 4 hydrogen bond donors, and 9 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]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 137336504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).