(2S)-6-amino-2-[[(2S)-4-[(13S,16R,19R)-3-amino-19-(1H-indol-3-ylmethyl)-16-methyl-2,15,18-trioxo-8-prop-2-enyl-1,3,8,14-tetrazacyclononadec-5-yn-13-yl]-2-benzyl-4-oxobutanoyl]amino]hexanamide

C45H61N9O6 — CID 157053156

About (2S)-6-amino-2-[[(2S)-4-[(13S,16R,19R)-3-amino-19-(1H-indol-3-ylmethyl)-16-methyl-2,15,18-trioxo-8-prop-2-enyl-1,3,8,14-tetrazacyclononadec-5-yn-13-yl]-2-benzyl-4-oxobutanoyl]amino]hexanamide

(2S)-6-amino-2-[[(2S)-4-[(13S,16R,19R)-3-amino-19-(1H-indol-3-ylmethyl)-16-methyl-2,15,18-trioxo-8-prop-2-enyl-1,3,8,14-tetrazacyclononadec-5-yn-13-yl]-2-benzyl-4-oxobutanoyl]amino]hexanamide (PubChem CID 157053156) has the molecular formula C45H61N9O6 and a molecular weight of 824.04 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-4-[(13S,16R,19R)-3-amino-19-(1H-indol-3-ylmethyl)-16-methyl-2,15,18-trioxo-8-prop-2-enyl-1,3,8,14-tetrazacyclononadec-5-yn-13-yl]-2-benzyl-4-oxobutanoyl]amino]hexanamide.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2S)-4-[(13S,16R,19R)-3-amino-19-(1H-indol-3-ylmethyl)-16-methyl-2,15,18-trioxo-8-prop-2-enyl-1,3,8,14-tetrazacyclononadec-5-yn-13-yl]-2-benzyl-4-oxobutanoyl]amino]hexanamide
• PubChem CID: 157053156
• Molecular Formula: C45H61N9O6
• Molecular Weight: 824.04 g/mol
• Exact Mass: 823.47
• IUPAC Name: (2S)-6-amino-2-[[(2S)-4-[(13S,16R,19R)-3-amino-19-(1H-indol-3-ylmethyl)-16-methyl-2,15,18-trioxo-8-prop-2-enyl-1,3,8,14-tetrazacyclononadec-5-yn-13-yl]-2-benzyl-4-oxobutanoyl]amino]hexanamide
• SMILES: C=CCN1CC#CCN(N)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)C[C@@H](C)C(=O)N[C@H](C(=O)CC(Cc2ccccc2)C(=O)N[C@@H](CCCCN)C(N)=O)CCCC1
• InChI: InChI=1S/C45H61N9O6/c1-3-22-53-23-12-10-19-37(41(56)29-33(27-32-15-5-4-6-16-32)44(59)51-38(42(47)57)20-9-11-21-46)50-43(58)31(2)26-40(55)39(52-45(60)54(48)25-14-13-24-53)28-34-30-49-36-18-8-7-17-35(34)36/h3-8,15-18,30-31,33,37-39,49H,1,9-12,19-29,46,48H2,2H3,(H2,47,57)(H,50,58)(H,51,59)(H,52,60)/t31-,33?,37+,38+,39-/m1/s1
• InChIKey: AALFNLIHTXXIEI-PLWWGGOESA-N
• XLogP: 2.64
• TPSA: 238.84 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.04
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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)-6-amino-2-[[(2S)-4-[(13S,16R,19R)-3-amino-19-(1H-indol-3-ylmethyl)-16-methyl-2,15,18-trioxo-8-prop-2-enyl-1,3,8,14-tetrazacyclononadec-5-yn-13-yl]-2-benzyl-4-oxobutanoyl]amino]hexanamide?

The IUPAC name of (2S)-6-amino-2-[[(2S)-4-[(13S,16R,19R)-3-amino-19-(1H-indol-3-ylmethyl)-16-methyl-2,15,18-trioxo-8-prop-2-enyl-1,3,8,14-tetrazacyclononadec-5-yn-13-yl]-2-benzyl-4-oxobutanoyl]amino]hexanamide (CID 157053156) is (2S)-6-amino-2-[[(2S)-4-[(13S,16R,19R)-3-amino-19-(1H-indol-3-ylmethyl)-16-methyl-2,15,18-trioxo-8-prop-2-enyl-1,3,8,14-tetrazacyclononadec-5-yn-13-yl]-2-benzyl-4-oxobutanoyl]amino]hexanamide.

What is the SMILES notation for (2S)-6-amino-2-[[(2S)-4-[(13S,16R,19R)-3-amino-19-(1H-indol-3-ylmethyl)-16-methyl-2,15,18-trioxo-8-prop-2-enyl-1,3,8,14-tetrazacyclononadec-5-yn-13-yl]-2-benzyl-4-oxobutanoyl]amino]hexanamide?

The canonical SMILES for (2S)-6-amino-2-[[(2S)-4-[(13S,16R,19R)-3-amino-19-(1H-indol-3-ylmethyl)-16-methyl-2,15,18-trioxo-8-prop-2-enyl-1,3,8,14-tetrazacyclononadec-5-yn-13-yl]-2-benzyl-4-oxobutanoyl]amino]hexanamide is C=CCN1CC#CCN(N)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)C[C@@H](C)C(=O)N[C@H](C(=O)CC(Cc2ccccc2)C(=O)N[C@@H](CCCCN)C(N)=O)CCCC1.

What is the InChIKey of (2S)-6-amino-2-[[(2S)-4-[(13S,16R,19R)-3-amino-19-(1H-indol-3-ylmethyl)-16-methyl-2,15,18-trioxo-8-prop-2-enyl-1,3,8,14-tetrazacyclononadec-5-yn-13-yl]-2-benzyl-4-oxobutanoyl]amino]hexanamide?

The InChIKey is AALFNLIHTXXIEI-PLWWGGOESA-N. The full InChI is InChI=1S/C45H61N9O6/c1-3-22-53-23-12-10-19-37(41(56)29-33(27-32-15-5-4-6-16-32)44(59)51-38(42(47)57)20-9-11-21-46)50-43(58)31(2)26-40(55)39(52-45(60)54(48)25-14-13-24-53)28-34-30-49-36-18-8-7-17-35(34)36/h3-8,15-18,30-31,33,37-39,49H,1,9-12,19-29,46,48H2,2H3,(H2,47,57)(H,50,58)(H,51,59)(H,52,60)/t31-,33?,37+,38+,39-/m1/s1.

What are the key properties of (2S)-6-amino-2-[[(2S)-4-[(13S,16R,19R)-3-amino-19-(1H-indol-3-ylmethyl)-16-methyl-2,15,18-trioxo-8-prop-2-enyl-1,3,8,14-tetrazacyclononadec-5-yn-13-yl]-2-benzyl-4-oxobutanoyl]amino]hexanamide?

(2S)-6-amino-2-[[(2S)-4-[(13S,16R,19R)-3-amino-19-(1H-indol-3-ylmethyl)-16-methyl-2,15,18-trioxo-8-prop-2-enyl-1,3,8,14-tetrazacyclononadec-5-yn-13-yl]-2-benzyl-4-oxobutanoyl]amino]hexanamide has a molecular weight of 824.04 g/mol, XLogP of 2.64, 16 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(2S)-4-[(13S,16R,19R)-3-amino-19-(1H-indol-3-ylmethyl)-16-methyl-2,15,18-trioxo-8-prop-2-enyl-1,3,8,14-tetrazacyclononadec-5-yn-13-yl]-2-benzyl-4-oxobutanoyl]amino]hexanamide is sourced from PubChem (CID 157053156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).