[(5S)-5-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-6-[[(2S)-6-acetamido-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]azanium

C38H59N12O8+ — CID 78225705

About [(5S)-5-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-6-[[(2S)-6-acetamido-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]azanium

[(5S)-5-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-6-[[(2S)-6-acetamido-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]azanium (PubChem CID 78225705) has the molecular formula C38H59N12O8+ and a molecular weight of 811.97 g/mol. Its IUPAC name is [(5S)-5-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-6-[[(2S)-6-acetamido-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]azanium.

Molecular Properties

• Compound Name: [(5S)-5-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-6-[[(2S)-6-acetamido-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]azanium
• PubChem CID: 78225705
• Molecular Formula: C38H59N12O8+
• Molecular Weight: 811.97 g/mol
• Exact Mass: 811.46
• IUPAC Name: [(5S)-5-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-6-[[(2S)-6-acetamido-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]azanium
• SMILES: CC(=O)NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(N)N)NC(C)=O)C(=O)Nc1ccc2c(C)cc(=O)oc2c1
• InChI: InChI=1S/C38H58N12O8/c1-22-17-33(53)58-32-19-25(12-13-27(22)32)47-34(54)29(10-5-7-15-43-23(2)51)48-36(56)30(9-4-6-14-39)49-37(57)31(18-26-20-42-21-45-26)50-35(55)28(46-24(3)52)11-8-16-44-38(40)41/h12-13,17,19-21,28-31,38,44H,4-11,14-16,18,39-41H2,1-3H3,(H,42,45)(H,43,51)(H,46,52)(H,47,54)(H,48,56)(H,49,57)(H,50,55)/p+1/t28-,29-,30-,31-/m0/s1
• InChIKey: IYDHCKZPCCXTON-ORYMTKCHSA-O
• XLogP: -1.75
• TPSA: 325.20 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 12
• Rotatable Bonds: 25
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	811.97
LogP ≤ 5	-1.75
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(5S)-5-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-6-[[(2S)-6-acetamido-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]azanium?

The IUPAC name of [(5S)-5-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-6-[[(2S)-6-acetamido-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]azanium (CID 78225705) is [(5S)-5-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-6-[[(2S)-6-acetamido-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]azanium.

What is the SMILES notation for [(5S)-5-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-6-[[(2S)-6-acetamido-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]azanium?

The canonical SMILES for [(5S)-5-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-6-[[(2S)-6-acetamido-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]azanium is CC(=O)NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(N)N)NC(C)=O)C(=O)Nc1ccc2c(C)cc(=O)oc2c1.

What is the InChIKey of [(5S)-5-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-6-[[(2S)-6-acetamido-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]azanium?

The InChIKey is IYDHCKZPCCXTON-ORYMTKCHSA-O. The full InChI is InChI=1S/C38H58N12O8/c1-22-17-33(53)58-32-19-25(12-13-27(22)32)47-34(54)29(10-5-7-15-43-23(2)51)48-36(56)30(9-4-6-14-39)49-37(57)31(18-26-20-42-21-45-26)50-35(55)28(46-24(3)52)11-8-16-44-38(40)41/h12-13,17,19-21,28-31,38,44H,4-11,14-16,18,39-41H2,1-3H3,(H,42,45)(H,43,51)(H,46,52)(H,47,54)(H,48,56)(H,49,57)(H,50,55)/p+1/t28-,29-,30-,31-/m0/s1.

What are the key properties of [(5S)-5-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-6-[[(2S)-6-acetamido-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]azanium?

[(5S)-5-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-6-[[(2S)-6-acetamido-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]azanium has a molecular weight of 811.97 g/mol, XLogP of -1.75, 25 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(5S)-5-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-6-[[(2S)-6-acetamido-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]azanium is sourced from PubChem (CID 78225705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).