(3R)-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-3-carboxamide;hydrochloride

C40H57ClN6O7 — CID 154923177

About (3R)-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-3-carboxamide;hydrochloride

(3R)-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-3-carboxamide;hydrochloride (PubChem CID 154923177) has the molecular formula C40H57ClN6O7 and a molecular weight of 769.38 g/mol. Its IUPAC name is (3R)-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-3-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: (3R)-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-3-carboxamide;hydrochloride
• PubChem CID: 154923177
• Molecular Formula: C40H57ClN6O7
• Molecular Weight: 769.38 g/mol
• Exact Mass: 768.40
• IUPAC Name: (3R)-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-3-carboxamide;hydrochloride
• SMILES: COc1ccc(C[C@@H]2NC(=O)[C@@H](NC(=O)[C@@H]3CCCNC3)Cc3ccc(cc3)OC[C@H](CC(C)C)NC(=O)CN(CC3CC3)C(=O)[C@@H](C)NC2=O)cc1.Cl
• InChI: InChI=1S/C40H56N6O7.ClH/c1-25(2)18-31-24-53-33-15-11-28(12-16-33)20-35(44-37(48)30-6-5-17-41-21-30)39(50)45-34(19-27-9-13-32(52-4)14-10-27)38(49)42-26(3)40(51)46(22-29-7-8-29)23-36(47)43-31;/h9-16,25-26,29-31,34-35,41H,5-8,17-24H2,1-4H3,(H,42,49)(H,43,47)(H,44,48)(H,45,50);1H/t26-,30-,31+,34+,35+;/m1./s1
• InChIKey: GPJBEYCRCJQCCU-QZOUPUAYSA-N
• XLogP: 2.54
• TPSA: 167.20 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	769.38
LogP ≤ 5	2.54
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 (3R)-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-3-carboxamide;hydrochloride?

The IUPAC name of (3R)-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-3-carboxamide;hydrochloride (CID 154923177) is (3R)-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-3-carboxamide;hydrochloride.

What is the SMILES notation for (3R)-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-3-carboxamide;hydrochloride?

The canonical SMILES for (3R)-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-3-carboxamide;hydrochloride is COc1ccc(C[C@@H]2NC(=O)[C@@H](NC(=O)[C@@H]3CCCNC3)Cc3ccc(cc3)OC[C@H](CC(C)C)NC(=O)CN(CC3CC3)C(=O)[C@@H](C)NC2=O)cc1.Cl.

What is the InChIKey of (3R)-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-3-carboxamide;hydrochloride?

The InChIKey is GPJBEYCRCJQCCU-QZOUPUAYSA-N. The full InChI is InChI=1S/C40H56N6O7.ClH/c1-25(2)18-31-24-53-33-15-11-28(12-16-33)20-35(44-37(48)30-6-5-17-41-21-30)39(50)45-34(19-27-9-13-32(52-4)14-10-27)38(49)42-26(3)40(51)46(22-29-7-8-29)23-36(47)43-31;/h9-16,25-26,29-31,34-35,41H,5-8,17-24H2,1-4H3,(H,42,49)(H,43,47)(H,44,48)(H,45,50);1H/t26-,30-,31+,34+,35+;/m1./s1.

What are the key properties of (3R)-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-3-carboxamide;hydrochloride?

(3R)-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-3-carboxamide;hydrochloride has a molecular weight of 769.38 g/mol, XLogP of 2.54, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-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-3-carboxamide;hydrochloride is sourced from PubChem (CID 154923177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).