(2S)-1-[(2R,5R)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidohexanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxo-6-phenylhexanoyl]-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

C49H67N13O8 — CID 158115502

About (2S)-1-[(2R,5R)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidohexanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxo-6-phenylhexanoyl]-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2R,5R)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidohexanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxo-6-phenylhexanoyl]-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 158115502) has the molecular formula C49H67N13O8 and a molecular weight of 966.16 g/mol. Its IUPAC name is (2S)-1-[(2R,5R)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidohexanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxo-6-phenylhexanoyl]-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2R,5R)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidohexanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxo-6-phenylhexanoyl]-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 158115502
• Molecular Formula: C49H67N13O8
• Molecular Weight: 966.16 g/mol
• Exact Mass: 965.52
• IUPAC Name: (2S)-1-[(2R,5R)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidohexanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxo-6-phenylhexanoyl]-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
• SMILES: CCCC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)C[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(N)=O
• InChI: InChI=1S/C49H67N13O8/c1-4-5-17-37(58-30(3)63)45(67)57-29(2)44(66)61-40(25-34-27-53-28-56-34)46(68)59-38(22-31-13-7-6-8-14-31)42(64)24-32(15-11-20-54-49(51)52)48(70)62-21-12-19-41(62)47(69)60-39(43(50)65)23-33-26-55-36-18-10-9-16-35(33)36/h6-10,13-14,16,18,26-29,32,37-41,55H,4-5,11-12,15,17,19-25H2,1-3H3,(H2,50,65)(H,53,56)(H,57,67)(H,58,63)(H,59,68)(H,60,69)(H,61,66)(H4,51,52,54)/t29-,32+,37-,38+,39+,40-,41-/m0/s1
• InChIKey: IGKQPPACFXAUIE-XANJXVGPSA-N
• XLogP: 0.68
• TPSA: 334.84 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 10
• Rotatable Bonds: 27
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	966.16
LogP ≤ 5	0.68
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R,5R)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidohexanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxo-6-phenylhexanoyl]-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2R,5R)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidohexanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxo-6-phenylhexanoyl]-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (CID 158115502) is (2S)-1-[(2R,5R)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidohexanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxo-6-phenylhexanoyl]-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2R,5R)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidohexanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxo-6-phenylhexanoyl]-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2R,5R)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidohexanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxo-6-phenylhexanoyl]-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide is CCCC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)C[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(N)=O.

What is the InChIKey of (2S)-1-[(2R,5R)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidohexanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxo-6-phenylhexanoyl]-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is IGKQPPACFXAUIE-XANJXVGPSA-N. The full InChI is InChI=1S/C49H67N13O8/c1-4-5-17-37(58-30(3)63)45(67)57-29(2)44(66)61-40(25-34-27-53-28-56-34)46(68)59-38(22-31-13-7-6-8-14-31)42(64)24-32(15-11-20-54-49(51)52)48(70)62-21-12-19-41(62)47(69)60-39(43(50)65)23-33-26-55-36-18-10-9-16-35(33)36/h6-10,13-14,16,18,26-29,32,37-41,55H,4-5,11-12,15,17,19-25H2,1-3H3,(H2,50,65)(H,53,56)(H,57,67)(H,58,63)(H,59,68)(H,60,69)(H,61,66)(H4,51,52,54)/t29-,32+,37-,38+,39+,40-,41-/m0/s1.

What are the key properties of (2S)-1-[(2R,5R)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidohexanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxo-6-phenylhexanoyl]-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?

(2S)-1-[(2R,5R)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidohexanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxo-6-phenylhexanoyl]-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 966.16 g/mol, XLogP of 0.68, 27 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2R,5R)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidohexanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxo-6-phenylhexanoyl]-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 158115502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).