(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid

C51H82N18O11 — CID 10148447

About (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid (PubChem CID 10148447) has the molecular formula C51H82N18O11 and a molecular weight of 1123.33 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 10148447
• Molecular Formula: C51H82N18O11
• Molecular Weight: 1123.33 g/mol
• Exact Mass: 1122.64
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCN=C(N)N)[C@@H](C)CC)C(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C51H82N18O11/c1-6-28(3)40(68-45(75)35(23-32-24-57-27-62-32)65-48(78)41(29(4)7-2)67-43(73)33(52)16-11-19-58-50(53)54)47(77)61-26-39(71)69-21-13-18-37(69)46(76)60-25-38(70)64-34(17-12-20-59-51(55)56)44(74)63-30(5)42(72)66-36(49(79)80)22-31-14-9-8-10-15-31/h8-10,14-15,24,27-30,33-37,40-41H,6-7,11-13,16-23,25-26,52H2,1-5H3,(H,57,62)(H,60,76)(H,61,77)(H,63,74)(H,64,70)(H,65,78)(H,66,72)(H,67,73)(H,68,75)(H,79,80)(H4,53,54,58)(H4,55,56,59)/t28-,29-,30-,33-,34-,35-,36-,37-,40-,41-/m0/s1
• InChIKey: VUATWZQNKDRMAX-CJJUHKSASA-N
• XLogP: -4.04
• TPSA: 473.91 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 14
• Rotatable Bonds: 34
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1123.33
LogP ≤ 5	-4.04
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	14

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-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid (CID 10148447) is (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCN=C(N)N)[C@@H](C)CC)C(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is VUATWZQNKDRMAX-CJJUHKSASA-N. The full InChI is InChI=1S/C51H82N18O11/c1-6-28(3)40(68-45(75)35(23-32-24-57-27-62-32)65-48(78)41(29(4)7-2)67-43(73)33(52)16-11-19-58-50(53)54)47(77)61-26-39(71)69-21-13-18-37(69)46(76)60-25-38(70)64-34(17-12-20-59-51(55)56)44(74)63-30(5)42(72)66-36(49(79)80)22-31-14-9-8-10-15-31/h8-10,14-15,24,27-30,33-37,40-41H,6-7,11-13,16-23,25-26,52H2,1-5H3,(H,57,62)(H,60,76)(H,61,77)(H,63,74)(H,64,70)(H,65,78)(H,66,72)(H,67,73)(H,68,75)(H,79,80)(H4,53,54,58)(H4,55,56,59)/t28-,29-,30-,33-,34-,35-,36-,37-,40-,41-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid?

(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 1123.33 g/mol, XLogP of -4.04, 34 rotatable bonds, 15 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 10148447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).