(2S)-5-amino-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-amino-4-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]acetyl]amino]-5-oxopentanoic acid

C41H68N16O18 — CID 10124356

About (2S)-5-amino-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-amino-4-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]acetyl]amino]-5-oxopentanoic acid

(2S)-5-amino-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-amino-4-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]acetyl]amino]-5-oxopentanoic acid (PubChem CID 10124356) has the molecular formula C41H68N16O18 and a molecular weight of 1073.09 g/mol. Its IUPAC name is (2S)-5-amino-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-amino-4-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]acetyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-amino-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-amino-4-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]acetyl]amino]-5-oxopentanoic acid
• PubChem CID: 10124356
• Molecular Formula: C41H68N16O18
• Molecular Weight: 1073.09 g/mol
• Exact Mass: 1072.49
• IUPAC Name: (2S)-5-amino-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-amino-4-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]acetyl]amino]-5-oxopentanoic acid
• SMILES: C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@@H](C)O
• InChI: InChI=1S/C41H68N16O18/c1-17(32(66)48-14-29(63)53-22(40(74)75)8-9-26(42)60)51-39(73)31(19(3)59)57-37(71)24(13-30(64)65)55-38(72)25(16-58)56-33(67)18(2)50-36(70)21(7-5-11-47-41(44)45)52-28(62)15-49-34(68)23(12-27(43)61)54-35(69)20-6-4-10-46-20/h17-25,31,46,58-59H,4-16H2,1-3H3,(H2,42,60)(H2,43,61)(H,48,66)(H,49,68)(H,50,70)(H,51,73)(H,52,62)(H,53,63)(H,54,69)(H,55,72)(H,56,67)(H,57,71)(H,64,65)(H,74,75)(H4,44,45,47)/t17-,18-,19+,20-,21-,22-,23-,24-,25-,31-/m0/s1
• InChIKey: OLUZULWTHQFJFL-LIDNDMBESA-N
• XLogP: -10.98
• TPSA: 568.67 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 18
• Rotatable Bonds: 34
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1073.09
LogP ≤ 5	-10.98
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	18

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)-5-amino-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-amino-4-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]acetyl]amino]-5-oxopentanoic acid?

The IUPAC name of (2S)-5-amino-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-amino-4-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]acetyl]amino]-5-oxopentanoic acid (CID 10124356) is (2S)-5-amino-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-amino-4-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]acetyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-5-amino-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-amino-4-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]acetyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (2S)-5-amino-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-amino-4-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]acetyl]amino]-5-oxopentanoic acid is C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@@H](C)O.

What is the InChIKey of (2S)-5-amino-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-amino-4-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]acetyl]amino]-5-oxopentanoic acid?

The InChIKey is OLUZULWTHQFJFL-LIDNDMBESA-N. The full InChI is InChI=1S/C41H68N16O18/c1-17(32(66)48-14-29(63)53-22(40(74)75)8-9-26(42)60)51-39(73)31(19(3)59)57-37(71)24(13-30(64)65)55-38(72)25(16-58)56-33(67)18(2)50-36(70)21(7-5-11-47-41(44)45)52-28(62)15-49-34(68)23(12-27(43)61)54-35(69)20-6-4-10-46-20/h17-25,31,46,58-59H,4-16H2,1-3H3,(H2,42,60)(H2,43,61)(H,48,66)(H,49,68)(H,50,70)(H,51,73)(H,52,62)(H,53,63)(H,54,69)(H,55,72)(H,56,67)(H,57,71)(H,64,65)(H,74,75)(H4,44,45,47)/t17-,18-,19+,20-,21-,22-,23-,24-,25-,31-/m0/s1.

What are the key properties of (2S)-5-amino-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-amino-4-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]acetyl]amino]-5-oxopentanoic acid?

(2S)-5-amino-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-amino-4-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]acetyl]amino]-5-oxopentanoic acid has a molecular weight of 1073.09 g/mol, XLogP of -10.98, 34 rotatable bonds, 19 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-amino-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-amino-4-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]acetyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 10124356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).