2-acetamido-N-[1-[(3-ethylidene-6,13-dimethyl-2,5,8,11-tetraoxo-9-propan-2-yl-1-oxa-4,7,10-triazacyclotridec-12-yl)amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide

C36H46N6O8 — CID 75994732

About 2-acetamido-N-[1-[(3-ethylidene-6,13-dimethyl-2,5,8,11-tetraoxo-9-propan-2-yl-1-oxa-4,7,10-triazacyclotridec-12-yl)amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide

2-acetamido-N-[1-[(3-ethylidene-6,13-dimethyl-2,5,8,11-tetraoxo-9-propan-2-yl-1-oxa-4,7,10-triazacyclotridec-12-yl)amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide (PubChem CID 75994732) has the molecular formula C36H46N6O8 and a molecular weight of 690.80 g/mol. Its IUPAC name is 2-acetamido-N-[1-[(3-ethylidene-6,13-dimethyl-2,5,8,11-tetraoxo-9-propan-2-yl-1-oxa-4,7,10-triazacyclotridec-12-yl)amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-acetamido-N-[1-[(3-ethylidene-6,13-dimethyl-2,5,8,11-tetraoxo-9-propan-2-yl-1-oxa-4,7,10-triazacyclotridec-12-yl)amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
• PubChem CID: 75994732
• Molecular Formula: C36H46N6O8
• Molecular Weight: 690.80 g/mol
• Exact Mass: 690.34
• IUPAC Name: 2-acetamido-N-[1-[(3-ethylidene-6,13-dimethyl-2,5,8,11-tetraoxo-9-propan-2-yl-1-oxa-4,7,10-triazacyclotridec-12-yl)amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
• SMILES: CC=C1NC(=O)C(C)NC(=O)C(C(C)C)NC(=O)C(NC(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccccc2)NC(C)=O)C(C)OC1=O
• InChI: InChI=1S/C36H46N6O8/c1-7-26-36(49)50-22(5)30(35(48)41-29(20(2)3)34(47)37-21(4)31(44)39-26)42-33(46)28(19-25-16-12-9-13-17-25)40-32(45)27(38-23(6)43)18-24-14-10-8-11-15-24/h7-17,20-22,27-30H,18-19H2,1-6H3,(H,37,47)(H,38,43)(H,39,44)(H,40,45)(H,41,48)(H,42,46)
• InChIKey: NUKXVWPUFGMEDK-UHFFFAOYSA-N
• XLogP: 0.56
• TPSA: 200.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.80
LogP ≤ 5	0.56
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-[1-[(3-ethylidene-6,13-dimethyl-2,5,8,11-tetraoxo-9-propan-2-yl-1-oxa-4,7,10-triazacyclotridec-12-yl)amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide?

The IUPAC name of 2-acetamido-N-[1-[(3-ethylidene-6,13-dimethyl-2,5,8,11-tetraoxo-9-propan-2-yl-1-oxa-4,7,10-triazacyclotridec-12-yl)amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide (CID 75994732) is 2-acetamido-N-[1-[(3-ethylidene-6,13-dimethyl-2,5,8,11-tetraoxo-9-propan-2-yl-1-oxa-4,7,10-triazacyclotridec-12-yl)amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide.

What is the SMILES notation for 2-acetamido-N-[1-[(3-ethylidene-6,13-dimethyl-2,5,8,11-tetraoxo-9-propan-2-yl-1-oxa-4,7,10-triazacyclotridec-12-yl)amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide?

The canonical SMILES for 2-acetamido-N-[1-[(3-ethylidene-6,13-dimethyl-2,5,8,11-tetraoxo-9-propan-2-yl-1-oxa-4,7,10-triazacyclotridec-12-yl)amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide is CC=C1NC(=O)C(C)NC(=O)C(C(C)C)NC(=O)C(NC(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccccc2)NC(C)=O)C(C)OC1=O.

What is the InChIKey of 2-acetamido-N-[1-[(3-ethylidene-6,13-dimethyl-2,5,8,11-tetraoxo-9-propan-2-yl-1-oxa-4,7,10-triazacyclotridec-12-yl)amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide?

The InChIKey is NUKXVWPUFGMEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N6O8/c1-7-26-36(49)50-22(5)30(35(48)41-29(20(2)3)34(47)37-21(4)31(44)39-26)42-33(46)28(19-25-16-12-9-13-17-25)40-32(45)27(38-23(6)43)18-24-14-10-8-11-15-24/h7-17,20-22,27-30H,18-19H2,1-6H3,(H,37,47)(H,38,43)(H,39,44)(H,40,45)(H,41,48)(H,42,46).

What are the key properties of 2-acetamido-N-[1-[(3-ethylidene-6,13-dimethyl-2,5,8,11-tetraoxo-9-propan-2-yl-1-oxa-4,7,10-triazacyclotridec-12-yl)amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide?

2-acetamido-N-[1-[(3-ethylidene-6,13-dimethyl-2,5,8,11-tetraoxo-9-propan-2-yl-1-oxa-4,7,10-triazacyclotridec-12-yl)amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide has a molecular weight of 690.80 g/mol, XLogP of 0.56, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetamido-N-[1-[(3-ethylidene-6,13-dimethyl-2,5,8,11-tetraoxo-9-propan-2-yl-1-oxa-4,7,10-triazacyclotridec-12-yl)amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 75994732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).