N-[1-[(1-amino-1-oxopent-4-yn-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]-1-[2-[(2-azidoacetyl)amino]acetyl]pyrrolidine-2-carboxamide;14-benzyl-3,6,12,15-tetraoxo-1,4,7,13,16,20,21-heptazatricyclo[17.2.1.07,11]docosa-19(22),20-diene-17-carboxamide

C46H56N16O10 — CID 158349828

About N-[1-[(1-amino-1-oxopent-4-yn-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]-1-[2-[(2-azidoacetyl)amino]acetyl]pyrrolidine-2-carboxamide;14-benzyl-3,6,12,15-tetraoxo-1,4,7,13,16,20,21-heptazatricyclo[17.2.1.07,11]docosa-19(22),20-diene-17-carboxamide

N-[1-[(1-amino-1-oxopent-4-yn-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]-1-[2-[(2-azidoacetyl)amino]acetyl]pyrrolidine-2-carboxamide;14-benzyl-3,6,12,15-tetraoxo-1,4,7,13,16,20,21-heptazatricyclo[17.2.1.07,11]docosa-19(22),20-diene-17-carboxamide (PubChem CID 158349828) has the molecular formula C46H56N16O10 and a molecular weight of 993.06 g/mol. Its IUPAC name is N-[1-[(1-amino-1-oxopent-4-yn-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]-1-[2-[(2-azidoacetyl)amino]acetyl]pyrrolidine-2-carboxamide;14-benzyl-3,6,12,15-tetraoxo-1,4,7,13,16,20,21-heptazatricyclo[17.2.1.07,11]docosa-19(22),20-diene-17-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(1-amino-1-oxopent-4-yn-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]-1-[2-[(2-azidoacetyl)amino]acetyl]pyrrolidine-2-carboxamide;14-benzyl-3,6,12,15-tetraoxo-1,4,7,13,16,20,21-heptazatricyclo[17.2.1.07,11]docosa-19(22),20-diene-17-carboxamide
• PubChem CID: 158349828
• Molecular Formula: C46H56N16O10
• Molecular Weight: 993.06 g/mol
• Exact Mass: 992.44
• IUPAC Name: N-[1-[(1-amino-1-oxopent-4-yn-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]-1-[2-[(2-azidoacetyl)amino]acetyl]pyrrolidine-2-carboxamide;14-benzyl-3,6,12,15-tetraoxo-1,4,7,13,16,20,21-heptazatricyclo[17.2.1.07,11]docosa-19(22),20-diene-17-carboxamide
• SMILES: C#CCC(NC(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)CNC(=O)CN=[N+]=[N-])C(N)=O.NC(=O)C1Cc2cn(nn2)CC(=O)NCC(=O)N2CCCC2C(=O)NC(Cc2ccccc2)C(=O)N1
• InChI: InChI=1S/2C23H28N8O5/c24-21(34)16-10-15-12-30(29-28-15)13-19(32)25-11-20(33)31-8-4-7-18(31)23(36)27-17(22(35)26-16)9-14-5-2-1-3-6-14;1-2-7-16(21(24)34)28-22(35)17(12-15-8-4-3-5-9-15)29-23(36)18-10-6-11-31(18)20(33)14-26-19(32)13-27-30-25/h1-3,5-6,12,16-18H,4,7-11,13H2,(H2,24,34)(H,25,32)(H,26,35)(H,27,36);1,3-5,8-9,16-18H,6-7,10-14H2,(H2,24,34)(H,26,32)(H,28,35)(H,29,36)
• InChIKey: GSEGHHOYPDUANJ-UHFFFAOYSA-N
• XLogP: -3.24
• TPSA: 380.87 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	993.06
LogP ≤ 5	-3.24
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[(1-amino-1-oxopent-4-yn-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]-1-[2-[(2-azidoacetyl)amino]acetyl]pyrrolidine-2-carboxamide;14-benzyl-3,6,12,15-tetraoxo-1,4,7,13,16,20,21-heptazatricyclo[17.2.1.07,11]docosa-19(22),20-diene-17-carboxamide?

The IUPAC name of N-[1-[(1-amino-1-oxopent-4-yn-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]-1-[2-[(2-azidoacetyl)amino]acetyl]pyrrolidine-2-carboxamide;14-benzyl-3,6,12,15-tetraoxo-1,4,7,13,16,20,21-heptazatricyclo[17.2.1.07,11]docosa-19(22),20-diene-17-carboxamide (CID 158349828) is N-[1-[(1-amino-1-oxopent-4-yn-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]-1-[2-[(2-azidoacetyl)amino]acetyl]pyrrolidine-2-carboxamide;14-benzyl-3,6,12,15-tetraoxo-1,4,7,13,16,20,21-heptazatricyclo[17.2.1.07,11]docosa-19(22),20-diene-17-carboxamide.

What is the SMILES notation for N-[1-[(1-amino-1-oxopent-4-yn-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]-1-[2-[(2-azidoacetyl)amino]acetyl]pyrrolidine-2-carboxamide;14-benzyl-3,6,12,15-tetraoxo-1,4,7,13,16,20,21-heptazatricyclo[17.2.1.07,11]docosa-19(22),20-diene-17-carboxamide?

The canonical SMILES for N-[1-[(1-amino-1-oxopent-4-yn-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]-1-[2-[(2-azidoacetyl)amino]acetyl]pyrrolidine-2-carboxamide;14-benzyl-3,6,12,15-tetraoxo-1,4,7,13,16,20,21-heptazatricyclo[17.2.1.07,11]docosa-19(22),20-diene-17-carboxamide is C#CCC(NC(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)CNC(=O)CN=[N+]=[N-])C(N)=O.NC(=O)C1Cc2cn(nn2)CC(=O)NCC(=O)N2CCCC2C(=O)NC(Cc2ccccc2)C(=O)N1.

What is the InChIKey of N-[1-[(1-amino-1-oxopent-4-yn-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]-1-[2-[(2-azidoacetyl)amino]acetyl]pyrrolidine-2-carboxamide;14-benzyl-3,6,12,15-tetraoxo-1,4,7,13,16,20,21-heptazatricyclo[17.2.1.07,11]docosa-19(22),20-diene-17-carboxamide?

The InChIKey is GSEGHHOYPDUANJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H28N8O5/c24-21(34)16-10-15-12-30(29-28-15)13-19(32)25-11-20(33)31-8-4-7-18(31)23(36)27-17(22(35)26-16)9-14-5-2-1-3-6-14;1-2-7-16(21(24)34)28-22(35)17(12-15-8-4-3-5-9-15)29-23(36)18-10-6-11-31(18)20(33)14-26-19(32)13-27-30-25/h1-3,5-6,12,16-18H,4,7-11,13H2,(H2,24,34)(H,25,32)(H,26,35)(H,27,36);1,3-5,8-9,16-18H,6-7,10-14H2,(H2,24,34)(H,26,32)(H,28,35)(H,29,36).

What are the key properties of N-[1-[(1-amino-1-oxopent-4-yn-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]-1-[2-[(2-azidoacetyl)amino]acetyl]pyrrolidine-2-carboxamide;14-benzyl-3,6,12,15-tetraoxo-1,4,7,13,16,20,21-heptazatricyclo[17.2.1.07,11]docosa-19(22),20-diene-17-carboxamide?

N-[1-[(1-amino-1-oxopent-4-yn-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]-1-[2-[(2-azidoacetyl)amino]acetyl]pyrrolidine-2-carboxamide;14-benzyl-3,6,12,15-tetraoxo-1,4,7,13,16,20,21-heptazatricyclo[17.2.1.07,11]docosa-19(22),20-diene-17-carboxamide has a molecular weight of 993.06 g/mol, XLogP of -3.24, 15 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(1-amino-1-oxopent-4-yn-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]-1-[2-[(2-azidoacetyl)amino]acetyl]pyrrolidine-2-carboxamide;14-benzyl-3,6,12,15-tetraoxo-1,4,7,13,16,20,21-heptazatricyclo[17.2.1.07,11]docosa-19(22),20-diene-17-carboxamide is sourced from PubChem (CID 158349828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).