2-[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidohexanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide

C44H59N13O7 — CID 11182099

About 2-[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidohexanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide

2-[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidohexanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide (PubChem CID 11182099) has the molecular formula C44H59N13O7 and a molecular weight of 882.04 g/mol. Its IUPAC name is 2-[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidohexanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide.

Molecular Properties

• Compound Name: 2-[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidohexanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide
• PubChem CID: 11182099
• Molecular Formula: C44H59N13O7
• Molecular Weight: 882.04 g/mol
• Exact Mass: 881.47
• IUPAC Name: 2-[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidohexanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-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)N[C@@H](CCCN=C(N)N)C(=O)N1Cc2[nH]c3ccccc3c2CC1C(N)=O
• InChI: InChI=1S/C44H59N13O7/c1-4-5-15-32(52-26(3)58)40(61)51-25(2)39(60)55-35(20-28-22-48-24-50-28)42(63)56-34(19-27-12-7-6-8-13-27)41(62)54-33(17-11-18-49-44(46)47)43(64)57-23-36-30(21-37(57)38(45)59)29-14-9-10-16-31(29)53-36/h6-10,12-14,16,22,24-25,32-35,37,53H,4-5,11,15,17-21,23H2,1-3H3,(H2,45,59)(H,48,50)(H,51,61)(H,52,58)(H,54,62)(H,55,60)(H,56,63)(H4,46,47,49)/t25-,32-,33-,34+,35-,37?/m0/s1
• InChIKey: IYLGQAQYELRJDH-PVYKFVOSSA-N
• XLogP: -0.18
• TPSA: 317.77 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	882.04
LogP ≤ 5	-0.18
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'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 2-[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidohexanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide?

The IUPAC name of 2-[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidohexanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide (CID 11182099) is 2-[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidohexanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide.

What is the SMILES notation for 2-[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidohexanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide?

The canonical SMILES for 2-[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidohexanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-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)N[C@@H](CCCN=C(N)N)C(=O)N1Cc2[nH]c3ccccc3c2CC1C(N)=O.

What is the InChIKey of 2-[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidohexanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide?

The InChIKey is IYLGQAQYELRJDH-PVYKFVOSSA-N. The full InChI is InChI=1S/C44H59N13O7/c1-4-5-15-32(52-26(3)58)40(61)51-25(2)39(60)55-35(20-28-22-48-24-50-28)42(63)56-34(19-27-12-7-6-8-13-27)41(62)54-33(17-11-18-49-44(46)47)43(64)57-23-36-30(21-37(57)38(45)59)29-14-9-10-16-31(29)53-36/h6-10,12-14,16,22,24-25,32-35,37,53H,4-5,11,15,17-21,23H2,1-3H3,(H2,45,59)(H,48,50)(H,51,61)(H,52,58)(H,54,62)(H,55,60)(H,56,63)(H4,46,47,49)/t25-,32-,33-,34+,35-,37?/m0/s1.

What are the key properties of 2-[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidohexanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide?

2-[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidohexanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide has a molecular weight of 882.04 g/mol, XLogP of -0.18, 22 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidohexanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide is sourced from PubChem (CID 11182099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).