(2S)-2-[[(3S,6S,11S,14S,17S)-3-(4-aminobutyl)-6-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-2,5,8,13,16-pentaoxo-1,4,7,12,15-pentazabicyclo[15.3.0]icosane-11-carbonyl]amino]-4-methylpentanoic acid

C39H59N11O8 — CID 10056201

About (2S)-2-[[(3S,6S,11S,14S,17S)-3-(4-aminobutyl)-6-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-2,5,8,13,16-pentaoxo-1,4,7,12,15-pentazabicyclo[15.3.0]icosane-11-carbonyl]amino]-4-methylpentanoic acid

(2S)-2-[[(3S,6S,11S,14S,17S)-3-(4-aminobutyl)-6-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-2,5,8,13,16-pentaoxo-1,4,7,12,15-pentazabicyclo[15.3.0]icosane-11-carbonyl]amino]-4-methylpentanoic acid (PubChem CID 10056201) has the molecular formula C39H59N11O8 and a molecular weight of 809.97 g/mol. Its IUPAC name is (2S)-2-[[(3S,6S,11S,14S,17S)-3-(4-aminobutyl)-6-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-2,5,8,13,16-pentaoxo-1,4,7,12,15-pentazabicyclo[15.3.0]icosane-11-carbonyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(3S,6S,11S,14S,17S)-3-(4-aminobutyl)-6-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-2,5,8,13,16-pentaoxo-1,4,7,12,15-pentazabicyclo[15.3.0]icosane-11-carbonyl]amino]-4-methylpentanoic acid
• PubChem CID: 10056201
• Molecular Formula: C39H59N11O8
• Molecular Weight: 809.97 g/mol
• Exact Mass: 809.45
• IUPAC Name: (2S)-2-[[(3S,6S,11S,14S,17S)-3-(4-aminobutyl)-6-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-2,5,8,13,16-pentaoxo-1,4,7,12,15-pentazabicyclo[15.3.0]icosane-11-carbonyl]amino]-4-methylpentanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@@H]1CCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1)C(=O)O
• InChI: InChI=1S/C39H59N11O8/c1-22(2)19-30(38(57)58)49-34(53)27-14-15-32(51)45-26(12-7-17-43-39(41)42)33(52)47-28(11-5-6-16-40)37(56)50-18-8-13-31(50)36(55)48-29(35(54)46-27)20-23-21-44-25-10-4-3-9-24(23)25/h3-4,9-10,21-22,26-31,44H,5-8,11-20,40H2,1-2H3,(H,45,51)(H,46,54)(H,47,52)(H,48,55)(H,49,53)(H,57,58)(H4,41,42,43)/t26-,27-,28-,29-,30-,31-/m0/s1
• InChIKey: FRGVHYAZCJOHCK-HPMAGDRPSA-N
• XLogP: -0.77
• TPSA: 309.32 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.97
LogP ≤ 5	-0.77
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	9

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)-2-[[(3S,6S,11S,14S,17S)-3-(4-aminobutyl)-6-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-2,5,8,13,16-pentaoxo-1,4,7,12,15-pentazabicyclo[15.3.0]icosane-11-carbonyl]amino]-4-methylpentanoic acid?

The IUPAC name of (2S)-2-[[(3S,6S,11S,14S,17S)-3-(4-aminobutyl)-6-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-2,5,8,13,16-pentaoxo-1,4,7,12,15-pentazabicyclo[15.3.0]icosane-11-carbonyl]amino]-4-methylpentanoic acid (CID 10056201) is (2S)-2-[[(3S,6S,11S,14S,17S)-3-(4-aminobutyl)-6-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-2,5,8,13,16-pentaoxo-1,4,7,12,15-pentazabicyclo[15.3.0]icosane-11-carbonyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for (2S)-2-[[(3S,6S,11S,14S,17S)-3-(4-aminobutyl)-6-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-2,5,8,13,16-pentaoxo-1,4,7,12,15-pentazabicyclo[15.3.0]icosane-11-carbonyl]amino]-4-methylpentanoic acid?

The canonical SMILES for (2S)-2-[[(3S,6S,11S,14S,17S)-3-(4-aminobutyl)-6-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-2,5,8,13,16-pentaoxo-1,4,7,12,15-pentazabicyclo[15.3.0]icosane-11-carbonyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)[C@@H]1CCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1)C(=O)O.

What is the InChIKey of (2S)-2-[[(3S,6S,11S,14S,17S)-3-(4-aminobutyl)-6-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-2,5,8,13,16-pentaoxo-1,4,7,12,15-pentazabicyclo[15.3.0]icosane-11-carbonyl]amino]-4-methylpentanoic acid?

The InChIKey is FRGVHYAZCJOHCK-HPMAGDRPSA-N. The full InChI is InChI=1S/C39H59N11O8/c1-22(2)19-30(38(57)58)49-34(53)27-14-15-32(51)45-26(12-7-17-43-39(41)42)33(52)47-28(11-5-6-16-40)37(56)50-18-8-13-31(50)36(55)48-29(35(54)46-27)20-23-21-44-25-10-4-3-9-24(23)25/h3-4,9-10,21-22,26-31,44H,5-8,11-20,40H2,1-2H3,(H,45,51)(H,46,54)(H,47,52)(H,48,55)(H,49,53)(H,57,58)(H4,41,42,43)/t26-,27-,28-,29-,30-,31-/m0/s1.

What are the key properties of (2S)-2-[[(3S,6S,11S,14S,17S)-3-(4-aminobutyl)-6-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-2,5,8,13,16-pentaoxo-1,4,7,12,15-pentazabicyclo[15.3.0]icosane-11-carbonyl]amino]-4-methylpentanoic acid?

(2S)-2-[[(3S,6S,11S,14S,17S)-3-(4-aminobutyl)-6-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-2,5,8,13,16-pentaoxo-1,4,7,12,15-pentazabicyclo[15.3.0]icosane-11-carbonyl]amino]-4-methylpentanoic acid has a molecular weight of 809.97 g/mol, XLogP of -0.77, 15 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(3S,6S,11S,14S,17S)-3-(4-aminobutyl)-6-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-2,5,8,13,16-pentaoxo-1,4,7,12,15-pentazabicyclo[15.3.0]icosane-11-carbonyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 10056201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).