(2R)-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]piperidine-2-carboxamide

C40H56N6O7 — CID 138386596

About (2R)-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]piperidine-2-carboxamide

(2R)-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]piperidine-2-carboxamide (PubChem CID 138386596) has the molecular formula C40H56N6O7 and a molecular weight of 732.92 g/mol. Its IUPAC name is (2R)-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]piperidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-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]piperidine-2-carboxamide
• PubChem CID: 138386596
• Molecular Formula: C40H56N6O7
• Molecular Weight: 732.92 g/mol
• Exact Mass: 732.42
• IUPAC Name: (2R)-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]piperidine-2-carboxamide
• SMILES: COc1ccc(C[C@@H]2NC(=O)[C@@H](NC(=O)[C@H]3CCCCN3)Cc3ccc(cc3)OC[C@H](CC(C)C)NC(=O)CN(CC3CC3)C(=O)[C@@H](C)NC2=O)cc1
• InChI: InChI=1S/C40H56N6O7/c1-25(2)19-30-24-53-32-16-12-28(13-17-32)21-35(44-37(48)33-7-5-6-18-41-33)39(50)45-34(20-27-10-14-31(52-4)15-11-27)38(49)42-26(3)40(51)46(22-29-8-9-29)23-36(47)43-30/h10-17,25-26,29-30,33-35,41H,5-9,18-24H2,1-4H3,(H,42,49)(H,43,47)(H,44,48)(H,45,50)/t26-,30+,33-,34+,35+/m1/s1
• InChIKey: BZSIOMCHLXMKCX-OXKASFFMSA-N
• XLogP: 2.26
• TPSA: 167.20 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	732.92
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	5
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 (2R)-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]piperidine-2-carboxamide?

The IUPAC name of (2R)-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]piperidine-2-carboxamide (CID 138386596) is (2R)-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]piperidine-2-carboxamide.

What is the SMILES notation for (2R)-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]piperidine-2-carboxamide?

The canonical SMILES for (2R)-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]piperidine-2-carboxamide is COc1ccc(C[C@@H]2NC(=O)[C@@H](NC(=O)[C@H]3CCCCN3)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 (2R)-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]piperidine-2-carboxamide?

The InChIKey is BZSIOMCHLXMKCX-OXKASFFMSA-N. The full InChI is InChI=1S/C40H56N6O7/c1-25(2)19-30-24-53-32-16-12-28(13-17-32)21-35(44-37(48)33-7-5-6-18-41-33)39(50)45-34(20-27-10-14-31(52-4)15-11-27)38(49)42-26(3)40(51)46(22-29-8-9-29)23-36(47)43-30/h10-17,25-26,29-30,33-35,41H,5-9,18-24H2,1-4H3,(H,42,49)(H,43,47)(H,44,48)(H,45,50)/t26-,30+,33-,34+,35+/m1/s1.

What are the key properties of (2R)-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]piperidine-2-carboxamide?

(2R)-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]piperidine-2-carboxamide has a molecular weight of 732.92 g/mol, XLogP of 2.26, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-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]piperidine-2-carboxamide is sourced from PubChem (CID 138386596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).