(2S)-4-[(13S,16R,19R)-3-[(3S)-3-amino-2-oxobutyl]-19-(1H-indol-3-ylmethyl)-16-methyl-2,15,18-trioxo-8-prop-2-enyl-1,3,8,14-tetrazacyclononadec-5-yn-13-yl]-N-[(3S)-7-amino-2-oxoheptan-3-yl]-2-benzyl-4-oxobutanamide

C50H68N8O7 — CID 160690931

About (2S)-4-[(13S,16R,19R)-3-[(3S)-3-amino-2-oxobutyl]-19-(1H-indol-3-ylmethyl)-16-methyl-2,15,18-trioxo-8-prop-2-enyl-1,3,8,14-tetrazacyclononadec-5-yn-13-yl]-N-[(3S)-7-amino-2-oxoheptan-3-yl]-2-benzyl-4-oxobutanamide

(2S)-4-[(13S,16R,19R)-3-[(3S)-3-amino-2-oxobutyl]-19-(1H-indol-3-ylmethyl)-16-methyl-2,15,18-trioxo-8-prop-2-enyl-1,3,8,14-tetrazacyclononadec-5-yn-13-yl]-N-[(3S)-7-amino-2-oxoheptan-3-yl]-2-benzyl-4-oxobutanamide (PubChem CID 160690931) has the molecular formula C50H68N8O7 and a molecular weight of 893.14 g/mol. Its IUPAC name is (2S)-4-[(13S,16R,19R)-3-[(3S)-3-amino-2-oxobutyl]-19-(1H-indol-3-ylmethyl)-16-methyl-2,15,18-trioxo-8-prop-2-enyl-1,3,8,14-tetrazacyclononadec-5-yn-13-yl]-N-[(3S)-7-amino-2-oxoheptan-3-yl]-2-benzyl-4-oxobutanamide.

Molecular Properties

• Compound Name: (2S)-4-[(13S,16R,19R)-3-[(3S)-3-amino-2-oxobutyl]-19-(1H-indol-3-ylmethyl)-16-methyl-2,15,18-trioxo-8-prop-2-enyl-1,3,8,14-tetrazacyclononadec-5-yn-13-yl]-N-[(3S)-7-amino-2-oxoheptan-3-yl]-2-benzyl-4-oxobutanamide
• PubChem CID: 160690931
• Molecular Formula: C50H68N8O7
• Molecular Weight: 893.14 g/mol
• Exact Mass: 892.52
• IUPAC Name: (2S)-4-[(13S,16R,19R)-3-[(3S)-3-amino-2-oxobutyl]-19-(1H-indol-3-ylmethyl)-16-methyl-2,15,18-trioxo-8-prop-2-enyl-1,3,8,14-tetrazacyclononadec-5-yn-13-yl]-N-[(3S)-7-amino-2-oxoheptan-3-yl]-2-benzyl-4-oxobutanamide
• SMILES: C=CCN1CC#CCN(CC(=O)[C@H](C)N)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)C[C@@H](C)C(=O)N[C@H](C(=O)C[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCCN)C(C)=O)CCCC1
• InChI: InChI=1S/C50H68N8O7/c1-5-24-57-25-14-12-22-43(46(61)31-38(29-37-17-7-6-8-18-37)49(64)54-41(36(4)59)20-11-13-23-51)55-48(63)34(2)28-45(60)44(30-39-32-53-42-21-10-9-19-40(39)42)56-50(65)58(27-16-15-26-57)33-47(62)35(3)52/h5-10,17-19,21,32,34-35,38,41,43-44,53H,1,11-14,20,22-31,33,51-52H2,2-4H3,(H,54,64)(H,55,63)(H,56,65)/t34-,35+,38+,41+,43+,44-/m1/s1
• InChIKey: GIRRMGTXPSYIFJ-KLOJYAALSA-N
• XLogP: 3.78
• TPSA: 229.89 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	893.14
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(13S,16R,19R)-3-[(3S)-3-amino-2-oxobutyl]-19-(1H-indol-3-ylmethyl)-16-methyl-2,15,18-trioxo-8-prop-2-enyl-1,3,8,14-tetrazacyclononadec-5-yn-13-yl]-N-[(3S)-7-amino-2-oxoheptan-3-yl]-2-benzyl-4-oxobutanamide?

The IUPAC name of (2S)-4-[(13S,16R,19R)-3-[(3S)-3-amino-2-oxobutyl]-19-(1H-indol-3-ylmethyl)-16-methyl-2,15,18-trioxo-8-prop-2-enyl-1,3,8,14-tetrazacyclononadec-5-yn-13-yl]-N-[(3S)-7-amino-2-oxoheptan-3-yl]-2-benzyl-4-oxobutanamide (CID 160690931) is (2S)-4-[(13S,16R,19R)-3-[(3S)-3-amino-2-oxobutyl]-19-(1H-indol-3-ylmethyl)-16-methyl-2,15,18-trioxo-8-prop-2-enyl-1,3,8,14-tetrazacyclononadec-5-yn-13-yl]-N-[(3S)-7-amino-2-oxoheptan-3-yl]-2-benzyl-4-oxobutanamide.

What is the SMILES notation for (2S)-4-[(13S,16R,19R)-3-[(3S)-3-amino-2-oxobutyl]-19-(1H-indol-3-ylmethyl)-16-methyl-2,15,18-trioxo-8-prop-2-enyl-1,3,8,14-tetrazacyclononadec-5-yn-13-yl]-N-[(3S)-7-amino-2-oxoheptan-3-yl]-2-benzyl-4-oxobutanamide?

The canonical SMILES for (2S)-4-[(13S,16R,19R)-3-[(3S)-3-amino-2-oxobutyl]-19-(1H-indol-3-ylmethyl)-16-methyl-2,15,18-trioxo-8-prop-2-enyl-1,3,8,14-tetrazacyclononadec-5-yn-13-yl]-N-[(3S)-7-amino-2-oxoheptan-3-yl]-2-benzyl-4-oxobutanamide is C=CCN1CC#CCN(CC(=O)[C@H](C)N)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)C[C@@H](C)C(=O)N[C@H](C(=O)C[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCCN)C(C)=O)CCCC1.

What is the InChIKey of (2S)-4-[(13S,16R,19R)-3-[(3S)-3-amino-2-oxobutyl]-19-(1H-indol-3-ylmethyl)-16-methyl-2,15,18-trioxo-8-prop-2-enyl-1,3,8,14-tetrazacyclononadec-5-yn-13-yl]-N-[(3S)-7-amino-2-oxoheptan-3-yl]-2-benzyl-4-oxobutanamide?

The InChIKey is GIRRMGTXPSYIFJ-KLOJYAALSA-N. The full InChI is InChI=1S/C50H68N8O7/c1-5-24-57-25-14-12-22-43(46(61)31-38(29-37-17-7-6-8-18-37)49(64)54-41(36(4)59)20-11-13-23-51)55-48(63)34(2)28-45(60)44(30-39-32-53-42-21-10-9-19-40(39)42)56-50(65)58(27-16-15-26-57)33-47(62)35(3)52/h5-10,17-19,21,32,34-35,38,41,43-44,53H,1,11-14,20,22-31,33,51-52H2,2-4H3,(H,54,64)(H,55,63)(H,56,65)/t34-,35+,38+,41+,43+,44-/m1/s1.

What are the key properties of (2S)-4-[(13S,16R,19R)-3-[(3S)-3-amino-2-oxobutyl]-19-(1H-indol-3-ylmethyl)-16-methyl-2,15,18-trioxo-8-prop-2-enyl-1,3,8,14-tetrazacyclononadec-5-yn-13-yl]-N-[(3S)-7-amino-2-oxoheptan-3-yl]-2-benzyl-4-oxobutanamide?

(2S)-4-[(13S,16R,19R)-3-[(3S)-3-amino-2-oxobutyl]-19-(1H-indol-3-ylmethyl)-16-methyl-2,15,18-trioxo-8-prop-2-enyl-1,3,8,14-tetrazacyclononadec-5-yn-13-yl]-N-[(3S)-7-amino-2-oxoheptan-3-yl]-2-benzyl-4-oxobutanamide has a molecular weight of 893.14 g/mol, XLogP of 3.78, 19 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[(13S,16R,19R)-3-[(3S)-3-amino-2-oxobutyl]-19-(1H-indol-3-ylmethyl)-16-methyl-2,15,18-trioxo-8-prop-2-enyl-1,3,8,14-tetrazacyclononadec-5-yn-13-yl]-N-[(3S)-7-amino-2-oxoheptan-3-yl]-2-benzyl-4-oxobutanamide is sourced from PubChem (CID 160690931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).