2-[(6R,9R,12S)-12-benzyl-6-methyl-4,7,10,13-tetraoxo-9-propan-2-ylspiro[2,17-dioxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-3,4'-piperidine]-1'-yl]acetamide

C33H44N6O7 — CID 137335052

About 2-[(6R,9R,12S)-12-benzyl-6-methyl-4,7,10,13-tetraoxo-9-propan-2-ylspiro[2,17-dioxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-3,4'-piperidine]-1'-yl]acetamide

2-[(6R,9R,12S)-12-benzyl-6-methyl-4,7,10,13-tetraoxo-9-propan-2-ylspiro[2,17-dioxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-3,4'-piperidine]-1'-yl]acetamide (PubChem CID 137335052) has the molecular formula C33H44N6O7 and a molecular weight of 636.75 g/mol. Its IUPAC name is 2-[(6R,9R,12S)-12-benzyl-6-methyl-4,7,10,13-tetraoxo-9-propan-2-ylspiro[2,17-dioxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-3,4'-piperidine]-1'-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(6R,9R,12S)-12-benzyl-6-methyl-4,7,10,13-tetraoxo-9-propan-2-ylspiro[2,17-dioxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-3,4'-piperidine]-1'-yl]acetamide
• PubChem CID: 137335052
• Molecular Formula: C33H44N6O7
• Molecular Weight: 636.75 g/mol
• Exact Mass: 636.33
• IUPAC Name: 2-[(6R,9R,12S)-12-benzyl-6-methyl-4,7,10,13-tetraoxo-9-propan-2-ylspiro[2,17-dioxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-3,4'-piperidine]-1'-yl]acetamide
• SMILES: CC(C)[C@H]1NC(=O)[C@@H](C)NC(=O)C2(CCN(CC(N)=O)CC2)Oc2ccc(cc2)OCCNC(=O)[C@H](Cc2ccccc2)NC1=O
• InChI: InChI=1S/C33H44N6O7/c1-21(2)28-31(43)37-26(19-23-7-5-4-6-8-23)30(42)35-15-18-45-24-9-11-25(12-10-24)46-33(32(44)36-22(3)29(41)38-28)13-16-39(17-14-33)20-27(34)40/h4-12,21-22,26,28H,13-20H2,1-3H3,(H2,34,40)(H,35,42)(H,36,44)(H,37,43)(H,38,41)/t22-,26+,28-/m1/s1
• InChIKey: SUGZNRMSHGQGRH-AEAGWUPHSA-N
• XLogP: 0.27
• TPSA: 181.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.75
LogP ≤ 5	0.27
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 2-[(6R,9R,12S)-12-benzyl-6-methyl-4,7,10,13-tetraoxo-9-propan-2-ylspiro[2,17-dioxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-3,4'-piperidine]-1'-yl]acetamide?

The IUPAC name of 2-[(6R,9R,12S)-12-benzyl-6-methyl-4,7,10,13-tetraoxo-9-propan-2-ylspiro[2,17-dioxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-3,4'-piperidine]-1'-yl]acetamide (CID 137335052) is 2-[(6R,9R,12S)-12-benzyl-6-methyl-4,7,10,13-tetraoxo-9-propan-2-ylspiro[2,17-dioxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-3,4'-piperidine]-1'-yl]acetamide.

What is the SMILES notation for 2-[(6R,9R,12S)-12-benzyl-6-methyl-4,7,10,13-tetraoxo-9-propan-2-ylspiro[2,17-dioxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-3,4'-piperidine]-1'-yl]acetamide?

The canonical SMILES for 2-[(6R,9R,12S)-12-benzyl-6-methyl-4,7,10,13-tetraoxo-9-propan-2-ylspiro[2,17-dioxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-3,4'-piperidine]-1'-yl]acetamide is CC(C)[C@H]1NC(=O)[C@@H](C)NC(=O)C2(CCN(CC(N)=O)CC2)Oc2ccc(cc2)OCCNC(=O)[C@H](Cc2ccccc2)NC1=O.

What is the InChIKey of 2-[(6R,9R,12S)-12-benzyl-6-methyl-4,7,10,13-tetraoxo-9-propan-2-ylspiro[2,17-dioxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-3,4'-piperidine]-1'-yl]acetamide?

The InChIKey is SUGZNRMSHGQGRH-AEAGWUPHSA-N. The full InChI is InChI=1S/C33H44N6O7/c1-21(2)28-31(43)37-26(19-23-7-5-4-6-8-23)30(42)35-15-18-45-24-9-11-25(12-10-24)46-33(32(44)36-22(3)29(41)38-28)13-16-39(17-14-33)20-27(34)40/h4-12,21-22,26,28H,13-20H2,1-3H3,(H2,34,40)(H,35,42)(H,36,44)(H,37,43)(H,38,41)/t22-,26+,28-/m1/s1.

What are the key properties of 2-[(6R,9R,12S)-12-benzyl-6-methyl-4,7,10,13-tetraoxo-9-propan-2-ylspiro[2,17-dioxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-3,4'-piperidine]-1'-yl]acetamide?

2-[(6R,9R,12S)-12-benzyl-6-methyl-4,7,10,13-tetraoxo-9-propan-2-ylspiro[2,17-dioxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-3,4'-piperidine]-1'-yl]acetamide has a molecular weight of 636.75 g/mol, XLogP of 0.27, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6R,9R,12S)-12-benzyl-6-methyl-4,7,10,13-tetraoxo-9-propan-2-ylspiro[2,17-dioxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-3,4'-piperidine]-1'-yl]acetamide is sourced from PubChem (CID 137335052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).