[(5S)-5-[[(1R,2R)-2-[[(2S)-2-[[(1R,2R)-2-[[(2S)-2-[[(1R,2R)-2-[[(2S)-2-[[(3R,4S)-4-acetamidopyrrolidine-3-carbonyl]amino]propanoyl]amino]cyclopentanecarbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]cyclopentanecarbonyl]amino]-4-methylpentanoyl]amino]cyclopentanecarbonyl]amino]-6-[[(3S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-methyl-1-oxohexan-3-yl]amino]-6-oxohexyl]azanium

C81H134N25O19+ — CID 102512554

About [(5S)-5-[[(1R,2R)-2-[[(2S)-2-[[(1R,2R)-2-[[(2S)-2-[[(1R,2R)-2-[[(2S)-2-[[(3R,4S)-4-acetamidopyrrolidine-3-carbonyl]amino]propanoyl]amino]cyclopentanecarbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]cyclopentanecarbonyl]amino]-4-methylpentanoyl]amino]cyclopentanecarbonyl]amino]-6-[[(3S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-methyl-1-oxohexan-3-yl]amino]-6-oxohexyl]azanium

[(5S)-5-[[(1R,2R)-2-[[(2S)-2-[[(1R,2R)-2-[[(2S)-2-[[(1R,2R)-2-[[(2S)-2-[[(3R,4S)-4-acetamidopyrrolidine-3-carbonyl]amino]propanoyl]amino]cyclopentanecarbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]cyclopentanecarbonyl]amino]-4-methylpentanoyl]amino]cyclopentanecarbonyl]amino]-6-[[(3S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-methyl-1-oxohexan-3-yl]amino]-6-oxohexyl]azanium (PubChem CID 102512554) has the molecular formula C81H134N25O19+ and a molecular weight of 1762.12 g/mol. Its IUPAC name is [(5S)-5-[[(1R,2R)-2-[[(2S)-2-[[(1R,2R)-2-[[(2S)-2-[[(1R,2R)-2-[[(2S)-2-[[(3R,4S)-4-acetamidopyrrolidine-3-carbonyl]amino]propanoyl]amino]cyclopentanecarbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]cyclopentanecarbonyl]amino]-4-methylpentanoyl]amino]cyclopentanecarbonyl]amino]-6-[[(3S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-methyl-1-oxohexan-3-yl]amino]-6-oxohexyl]azanium.

Molecular Properties

• Compound Name: [(5S)-5-[[(1R,2R)-2-[[(2S)-2-[[(1R,2R)-2-[[(2S)-2-[[(1R,2R)-2-[[(2S)-2-[[(3R,4S)-4-acetamidopyrrolidine-3-carbonyl]amino]propanoyl]amino]cyclopentanecarbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]cyclopentanecarbonyl]amino]-4-methylpentanoyl]amino]cyclopentanecarbonyl]amino]-6-[[(3S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-methyl-1-oxohexan-3-yl]amino]-6-oxohexyl]azanium
• PubChem CID: 102512554
• Molecular Formula: C81H134N25O19+
• Molecular Weight: 1762.12 g/mol
• Exact Mass: 1761.03
• IUPAC Name: [(5S)-5-[[(1R,2R)-2-[[(2S)-2-[[(1R,2R)-2-[[(2S)-2-[[(1R,2R)-2-[[(2S)-2-[[(3R,4S)-4-acetamidopyrrolidine-3-carbonyl]amino]propanoyl]amino]cyclopentanecarbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]cyclopentanecarbonyl]amino]-4-methylpentanoyl]amino]cyclopentanecarbonyl]amino]-6-[[(3S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-methyl-1-oxohexan-3-yl]amino]-6-oxohexyl]azanium
• SMILES: CC(=O)N[C@@H]1CNC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H]1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H]1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]1CCC[C@H]1C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@H](CC(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)CC(C)C
• InChI: InChI=1S/C81H133N25O19/c1-41(2)32-47(35-64(109)92-40-65(110)97-61(37-66(111)112)76(122)94-44(6)69(115)104-59(34-46-18-9-8-10-19-46)78(124)106-60(36-63(83)108)79(125)101-55(67(84)113)27-16-30-90-80(85)86)96-74(120)56(23-11-12-29-82)102-71(117)49-21-14-26-54(49)100-77(123)58(33-42(3)4)105-72(118)50-22-15-25-53(50)99-75(121)57(28-17-31-91-81(87)88)103-70(116)48-20-13-24-52(48)98-68(114)43(5)93-73(119)51-38-89-39-62(51)95-45(7)107/h8-10,18-19,41-44,47-62,89H,11-17,20-40,82H2,1-7H3,(H2,83,108)(H2,84,113)(H,92,109)(H,93,119)(H,94,122)(H,95,107)(H,96,120)(H,97,110)(H,98,114)(H,99,121)(H,100,123)(H,101,125)(H,102,117)(H,103,116)(H,104,115)(H,105,118)(H,106,124)(H,111,112)(H4,85,86,90)(H4,87,88,91)/p+1/t43-,44-,47-,48+,49+,50+,51+,52+,53+,54+,55-,56-,57-,58-,59-,60-,61-,62+/m0/s1
• InChIKey: NTFIELARXWXYQS-ZUEGPFQASA-O
• XLogP: -7.35
• TPSA: 728.45 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 21
• Rotatable Bonds: 53
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1762.12
LogP ≤ 5	-7.35
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	21

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 [(5S)-5-[[(1R,2R)-2-[[(2S)-2-[[(1R,2R)-2-[[(2S)-2-[[(1R,2R)-2-[[(2S)-2-[[(3R,4S)-4-acetamidopyrrolidine-3-carbonyl]amino]propanoyl]amino]cyclopentanecarbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]cyclopentanecarbonyl]amino]-4-methylpentanoyl]amino]cyclopentanecarbonyl]amino]-6-[[(3S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-methyl-1-oxohexan-3-yl]amino]-6-oxohexyl]azanium?

The IUPAC name of [(5S)-5-[[(1R,2R)-2-[[(2S)-2-[[(1R,2R)-2-[[(2S)-2-[[(1R,2R)-2-[[(2S)-2-[[(3R,4S)-4-acetamidopyrrolidine-3-carbonyl]amino]propanoyl]amino]cyclopentanecarbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]cyclopentanecarbonyl]amino]-4-methylpentanoyl]amino]cyclopentanecarbonyl]amino]-6-[[(3S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-methyl-1-oxohexan-3-yl]amino]-6-oxohexyl]azanium (CID 102512554) is [(5S)-5-[[(1R,2R)-2-[[(2S)-2-[[(1R,2R)-2-[[(2S)-2-[[(1R,2R)-2-[[(2S)-2-[[(3R,4S)-4-acetamidopyrrolidine-3-carbonyl]amino]propanoyl]amino]cyclopentanecarbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]cyclopentanecarbonyl]amino]-4-methylpentanoyl]amino]cyclopentanecarbonyl]amino]-6-[[(3S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-methyl-1-oxohexan-3-yl]amino]-6-oxohexyl]azanium.

What is the SMILES notation for [(5S)-5-[[(1R,2R)-2-[[(2S)-2-[[(1R,2R)-2-[[(2S)-2-[[(1R,2R)-2-[[(2S)-2-[[(3R,4S)-4-acetamidopyrrolidine-3-carbonyl]amino]propanoyl]amino]cyclopentanecarbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]cyclopentanecarbonyl]amino]-4-methylpentanoyl]amino]cyclopentanecarbonyl]amino]-6-[[(3S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-methyl-1-oxohexan-3-yl]amino]-6-oxohexyl]azanium?

The canonical SMILES for [(5S)-5-[[(1R,2R)-2-[[(2S)-2-[[(1R,2R)-2-[[(2S)-2-[[(1R,2R)-2-[[(2S)-2-[[(3R,4S)-4-acetamidopyrrolidine-3-carbonyl]amino]propanoyl]amino]cyclopentanecarbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]cyclopentanecarbonyl]amino]-4-methylpentanoyl]amino]cyclopentanecarbonyl]amino]-6-[[(3S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-methyl-1-oxohexan-3-yl]amino]-6-oxohexyl]azanium is CC(=O)N[C@@H]1CNC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H]1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H]1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]1CCC[C@H]1C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@H](CC(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)CC(C)C.

What is the InChIKey of [(5S)-5-[[(1R,2R)-2-[[(2S)-2-[[(1R,2R)-2-[[(2S)-2-[[(1R,2R)-2-[[(2S)-2-[[(3R,4S)-4-acetamidopyrrolidine-3-carbonyl]amino]propanoyl]amino]cyclopentanecarbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]cyclopentanecarbonyl]amino]-4-methylpentanoyl]amino]cyclopentanecarbonyl]amino]-6-[[(3S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-methyl-1-oxohexan-3-yl]amino]-6-oxohexyl]azanium?

The InChIKey is NTFIELARXWXYQS-ZUEGPFQASA-O. The full InChI is InChI=1S/C81H133N25O19/c1-41(2)32-47(35-64(109)92-40-65(110)97-61(37-66(111)112)76(122)94-44(6)69(115)104-59(34-46-18-9-8-10-19-46)78(124)106-60(36-63(83)108)79(125)101-55(67(84)113)27-16-30-90-80(85)86)96-74(120)56(23-11-12-29-82)102-71(117)49-21-14-26-54(49)100-77(123)58(33-42(3)4)105-72(118)50-22-15-25-53(50)99-75(121)57(28-17-31-91-81(87)88)103-70(116)48-20-13-24-52(48)98-68(114)43(5)93-73(119)51-38-89-39-62(51)95-45(7)107/h8-10,18-19,41-44,47-62,89H,11-17,20-40,82H2,1-7H3,(H2,83,108)(H2,84,113)(H,92,109)(H,93,119)(H,94,122)(H,95,107)(H,96,120)(H,97,110)(H,98,114)(H,99,121)(H,100,123)(H,101,125)(H,102,117)(H,103,116)(H,104,115)(H,105,118)(H,106,124)(H,111,112)(H4,85,86,90)(H4,87,88,91)/p+1/t43-,44-,47-,48+,49+,50+,51+,52+,53+,54+,55-,56-,57-,58-,59-,60-,61-,62+/m0/s1.

What are the key properties of [(5S)-5-[[(1R,2R)-2-[[(2S)-2-[[(1R,2R)-2-[[(2S)-2-[[(1R,2R)-2-[[(2S)-2-[[(3R,4S)-4-acetamidopyrrolidine-3-carbonyl]amino]propanoyl]amino]cyclopentanecarbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]cyclopentanecarbonyl]amino]-4-methylpentanoyl]amino]cyclopentanecarbonyl]amino]-6-[[(3S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-methyl-1-oxohexan-3-yl]amino]-6-oxohexyl]azanium?

[(5S)-5-[[(1R,2R)-2-[[(2S)-2-[[(1R,2R)-2-[[(2S)-2-[[(1R,2R)-2-[[(2S)-2-[[(3R,4S)-4-acetamidopyrrolidine-3-carbonyl]amino]propanoyl]amino]cyclopentanecarbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]cyclopentanecarbonyl]amino]-4-methylpentanoyl]amino]cyclopentanecarbonyl]amino]-6-[[(3S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-methyl-1-oxohexan-3-yl]amino]-6-oxohexyl]azanium has a molecular weight of 1762.12 g/mol, XLogP of -7.35, 53 rotatable bonds, 24 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(5S)-5-[[(1R,2R)-2-[[(2S)-2-[[(1R,2R)-2-[[(2S)-2-[[(1R,2R)-2-[[(2S)-2-[[(3R,4S)-4-acetamidopyrrolidine-3-carbonyl]amino]propanoyl]amino]cyclopentanecarbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]cyclopentanecarbonyl]amino]-4-methylpentanoyl]amino]cyclopentanecarbonyl]amino]-6-[[(3S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-methyl-1-oxohexan-3-yl]amino]-6-oxohexyl]azanium is sourced from PubChem (CID 102512554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).