(6S,9R,12S,15S)-N-[(1S)-1-(2,3-dihydro-1H-tetrazol-3-ium-5-yl)-2-phenylethyl]-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(pyridin-4-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-15-carboxamide

C54H57N10O6+ — CID 143947706

About (6S,9R,12S,15S)-N-[(1S)-1-(2,3-dihydro-1H-tetrazol-3-ium-5-yl)-2-phenylethyl]-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(pyridin-4-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-15-carboxamide

(6S,9R,12S,15S)-N-[(1S)-1-(2,3-dihydro-1H-tetrazol-3-ium-5-yl)-2-phenylethyl]-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(pyridin-4-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-15-carboxamide (PubChem CID 143947706) has the molecular formula C54H57N10O6+ and a molecular weight of 942.11 g/mol. Its IUPAC name is (6S,9R,12S,15S)-N-[(1S)-1-(2,3-dihydro-1H-tetrazol-3-ium-5-yl)-2-phenylethyl]-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(pyridin-4-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-15-carboxamide.

Molecular Properties

• Compound Name: (6S,9R,12S,15S)-N-[(1S)-1-(2,3-dihydro-1H-tetrazol-3-ium-5-yl)-2-phenylethyl]-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(pyridin-4-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-15-carboxamide
• PubChem CID: 143947706
• Molecular Formula: C54H57N10O6+
• Molecular Weight: 942.11 g/mol
• Exact Mass: 941.45
• IUPAC Name: (6S,9R,12S,15S)-N-[(1S)-1-(2,3-dihydro-1H-tetrazol-3-ium-5-yl)-2-phenylethyl]-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(pyridin-4-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-15-carboxamide
• SMILES: O=C1COc2ccc(cc2)CC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C2=N[NH2+]NN2)NC(=O)[C@H](CCc2ccccc2)NC(=O)[C@@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](Cc2ccncc2)N1
• InChI: InChI=1S/C54H56N10O6/c65-49-35-70-43-24-18-37(19-25-43)21-27-45(52(67)59-46(50-61-63-64-62-50)32-38-12-6-2-7-13-38)57-51(66)44(26-20-36-10-4-1-5-11-36)58-54(69)48(60-53(68)47(56-49)34-40-28-30-55-31-29-40)33-39-16-22-42(23-17-39)41-14-8-3-9-15-41/h1-19,22-25,28-31,44-48,63-64H,20-21,26-27,32-35H2,(H,56,65)(H,57,66)(H,58,69)(H,59,67)(H,60,68)(H,61,62)/p+1/t44-,45-,46-,47-,48+/m0/s1
• InChIKey: LMZTUAMCHJSFFW-MLSIMLKSSA-O
• XLogP: 2.76
• TPSA: 220.65 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	942.11
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S,9R,12S,15S)-N-[(1S)-1-(2,3-dihydro-1H-tetrazol-3-ium-5-yl)-2-phenylethyl]-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(pyridin-4-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-15-carboxamide?

The IUPAC name of (6S,9R,12S,15S)-N-[(1S)-1-(2,3-dihydro-1H-tetrazol-3-ium-5-yl)-2-phenylethyl]-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(pyridin-4-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-15-carboxamide (CID 143947706) is (6S,9R,12S,15S)-N-[(1S)-1-(2,3-dihydro-1H-tetrazol-3-ium-5-yl)-2-phenylethyl]-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(pyridin-4-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-15-carboxamide.

What is the SMILES notation for (6S,9R,12S,15S)-N-[(1S)-1-(2,3-dihydro-1H-tetrazol-3-ium-5-yl)-2-phenylethyl]-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(pyridin-4-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-15-carboxamide?

The canonical SMILES for (6S,9R,12S,15S)-N-[(1S)-1-(2,3-dihydro-1H-tetrazol-3-ium-5-yl)-2-phenylethyl]-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(pyridin-4-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-15-carboxamide is O=C1COc2ccc(cc2)CC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C2=N[NH2+]NN2)NC(=O)[C@H](CCc2ccccc2)NC(=O)[C@@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](Cc2ccncc2)N1.

What is the InChIKey of (6S,9R,12S,15S)-N-[(1S)-1-(2,3-dihydro-1H-tetrazol-3-ium-5-yl)-2-phenylethyl]-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(pyridin-4-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-15-carboxamide?

The InChIKey is LMZTUAMCHJSFFW-MLSIMLKSSA-O. The full InChI is InChI=1S/C54H56N10O6/c65-49-35-70-43-24-18-37(19-25-43)21-27-45(52(67)59-46(50-61-63-64-62-50)32-38-12-6-2-7-13-38)57-51(66)44(26-20-36-10-4-1-5-11-36)58-54(69)48(60-53(68)47(56-49)34-40-28-30-55-31-29-40)33-39-16-22-42(23-17-39)41-14-8-3-9-15-41/h1-19,22-25,28-31,44-48,63-64H,20-21,26-27,32-35H2,(H,56,65)(H,57,66)(H,58,69)(H,59,67)(H,60,68)(H,61,62)/p+1/t44-,45-,46-,47-,48+/m0/s1.

What are the key properties of (6S,9R,12S,15S)-N-[(1S)-1-(2,3-dihydro-1H-tetrazol-3-ium-5-yl)-2-phenylethyl]-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(pyridin-4-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-15-carboxamide?

(6S,9R,12S,15S)-N-[(1S)-1-(2,3-dihydro-1H-tetrazol-3-ium-5-yl)-2-phenylethyl]-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(pyridin-4-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-15-carboxamide has a molecular weight of 942.11 g/mol, XLogP of 2.76, 13 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9R,12S,15S)-N-[(1S)-1-(2,3-dihydro-1H-tetrazol-3-ium-5-yl)-2-phenylethyl]-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(pyridin-4-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-15-carboxamide is sourced from PubChem (CID 143947706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).