N-[(13S,16S,19S,22R,25R)-13-acetyl-16-benzyl-19,25-bis(1H-indol-3-ylmethyl)-22-methyl-2,15,18,21,24-pentaoxo-8-prop-2-enyl-1,3,8,14,20-pentazacyclopentacos-5-yn-3-yl]acetamide

C53H62N8O7 — CID 160690930

About N-[(13S,16S,19S,22R,25R)-13-acetyl-16-benzyl-19,25-bis(1H-indol-3-ylmethyl)-22-methyl-2,15,18,21,24-pentaoxo-8-prop-2-enyl-1,3,8,14,20-pentazacyclopentacos-5-yn-3-yl]acetamide

N-[(13S,16S,19S,22R,25R)-13-acetyl-16-benzyl-19,25-bis(1H-indol-3-ylmethyl)-22-methyl-2,15,18,21,24-pentaoxo-8-prop-2-enyl-1,3,8,14,20-pentazacyclopentacos-5-yn-3-yl]acetamide (PubChem CID 160690930) has the molecular formula C53H62N8O7 and a molecular weight of 923.13 g/mol. Its IUPAC name is N-[(13S,16S,19S,22R,25R)-13-acetyl-16-benzyl-19,25-bis(1H-indol-3-ylmethyl)-22-methyl-2,15,18,21,24-pentaoxo-8-prop-2-enyl-1,3,8,14,20-pentazacyclopentacos-5-yn-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[(13S,16S,19S,22R,25R)-13-acetyl-16-benzyl-19,25-bis(1H-indol-3-ylmethyl)-22-methyl-2,15,18,21,24-pentaoxo-8-prop-2-enyl-1,3,8,14,20-pentazacyclopentacos-5-yn-3-yl]acetamide
• PubChem CID: 160690930
• Molecular Formula: C53H62N8O7
• Molecular Weight: 923.13 g/mol
• Exact Mass: 922.47
• IUPAC Name: N-[(13S,16S,19S,22R,25R)-13-acetyl-16-benzyl-19,25-bis(1H-indol-3-ylmethyl)-22-methyl-2,15,18,21,24-pentaoxo-8-prop-2-enyl-1,3,8,14,20-pentazacyclopentacos-5-yn-3-yl]acetamide
• SMILES: C=CCN1CC#CCN(NC(C)=O)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)C[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)C[C@H](Cc2ccccc2)C(=O)N[C@H](C(C)=O)CCCC1
• InChI: InChI=1S/C53H62N8O7/c1-5-24-60-25-14-13-21-44(36(3)62)56-52(67)39(29-38-17-7-6-8-18-38)32-50(65)47(30-40-33-54-45-22-11-9-19-42(40)45)57-51(66)35(2)28-49(64)48(31-41-34-55-46-23-12-10-20-43(41)46)58-53(68)61(59-37(4)63)27-16-15-26-60/h5-12,17-20,22-23,33-35,39,44,47-48,54-55H,1,13-14,21,24-32H2,2-4H3,(H,56,67)(H,57,66)(H,58,68)(H,59,63)/t35-,39+,44+,47+,48-/m1/s1
• InChIKey: WPPXDRFLMZDDMI-RAFXUJQISA-N
• XLogP: 5.51
• TPSA: 205.67 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	923.13
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(13S,16S,19S,22R,25R)-13-acetyl-16-benzyl-19,25-bis(1H-indol-3-ylmethyl)-22-methyl-2,15,18,21,24-pentaoxo-8-prop-2-enyl-1,3,8,14,20-pentazacyclopentacos-5-yn-3-yl]acetamide?

The IUPAC name of N-[(13S,16S,19S,22R,25R)-13-acetyl-16-benzyl-19,25-bis(1H-indol-3-ylmethyl)-22-methyl-2,15,18,21,24-pentaoxo-8-prop-2-enyl-1,3,8,14,20-pentazacyclopentacos-5-yn-3-yl]acetamide (CID 160690930) is N-[(13S,16S,19S,22R,25R)-13-acetyl-16-benzyl-19,25-bis(1H-indol-3-ylmethyl)-22-methyl-2,15,18,21,24-pentaoxo-8-prop-2-enyl-1,3,8,14,20-pentazacyclopentacos-5-yn-3-yl]acetamide.

What is the SMILES notation for N-[(13S,16S,19S,22R,25R)-13-acetyl-16-benzyl-19,25-bis(1H-indol-3-ylmethyl)-22-methyl-2,15,18,21,24-pentaoxo-8-prop-2-enyl-1,3,8,14,20-pentazacyclopentacos-5-yn-3-yl]acetamide?

The canonical SMILES for N-[(13S,16S,19S,22R,25R)-13-acetyl-16-benzyl-19,25-bis(1H-indol-3-ylmethyl)-22-methyl-2,15,18,21,24-pentaoxo-8-prop-2-enyl-1,3,8,14,20-pentazacyclopentacos-5-yn-3-yl]acetamide is C=CCN1CC#CCN(NC(C)=O)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)C[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)C[C@H](Cc2ccccc2)C(=O)N[C@H](C(C)=O)CCCC1.

What is the InChIKey of N-[(13S,16S,19S,22R,25R)-13-acetyl-16-benzyl-19,25-bis(1H-indol-3-ylmethyl)-22-methyl-2,15,18,21,24-pentaoxo-8-prop-2-enyl-1,3,8,14,20-pentazacyclopentacos-5-yn-3-yl]acetamide?

The InChIKey is WPPXDRFLMZDDMI-RAFXUJQISA-N. The full InChI is InChI=1S/C53H62N8O7/c1-5-24-60-25-14-13-21-44(36(3)62)56-52(67)39(29-38-17-7-6-8-18-38)32-50(65)47(30-40-33-54-45-22-11-9-19-42(40)45)57-51(66)35(2)28-49(64)48(31-41-34-55-46-23-12-10-20-43(41)46)58-53(68)61(59-37(4)63)27-16-15-26-60/h5-12,17-20,22-23,33-35,39,44,47-48,54-55H,1,13-14,21,24-32H2,2-4H3,(H,56,67)(H,57,66)(H,58,68)(H,59,63)/t35-,39+,44+,47+,48-/m1/s1.

What are the key properties of N-[(13S,16S,19S,22R,25R)-13-acetyl-16-benzyl-19,25-bis(1H-indol-3-ylmethyl)-22-methyl-2,15,18,21,24-pentaoxo-8-prop-2-enyl-1,3,8,14,20-pentazacyclopentacos-5-yn-3-yl]acetamide?

N-[(13S,16S,19S,22R,25R)-13-acetyl-16-benzyl-19,25-bis(1H-indol-3-ylmethyl)-22-methyl-2,15,18,21,24-pentaoxo-8-prop-2-enyl-1,3,8,14,20-pentazacyclopentacos-5-yn-3-yl]acetamide has a molecular weight of 923.13 g/mol, XLogP of 5.51, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(13S,16S,19S,22R,25R)-13-acetyl-16-benzyl-19,25-bis(1H-indol-3-ylmethyl)-22-methyl-2,15,18,21,24-pentaoxo-8-prop-2-enyl-1,3,8,14,20-pentazacyclopentacos-5-yn-3-yl]acetamide is sourced from PubChem (CID 160690930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).