(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-1-[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]propanoic acid

C34H57N11O11 — CID 54674926

About (2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-1-[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]propanoic acid

(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-1-[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]propanoic acid (PubChem CID 54674926) has the molecular formula C34H57N11O11 and a molecular weight of 795.90 g/mol. Its IUPAC name is (2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-1-[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-1-[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]propanoic acid
• PubChem CID: 54674926
• Molecular Formula: C34H57N11O11
• Molecular Weight: 795.90 g/mol
• Exact Mass: 795.42
• IUPAC Name: (2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-1-[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]propanoic acid
• SMILES: C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CCC(N)=O)C(=O)O
• InChI: InChI=1S/C34H57N11O11/c1-18(34(55)56)40-29(50)20(6-2-3-15-35)42-31(52)23-7-4-16-44(23)33(54)24-8-5-17-45(24)32(53)22(11-14-27(39)48)43-30(51)21(10-13-26(38)47)41-28(49)19(36)9-12-25(37)46/h18-24H,2-17,35-36H2,1H3,(H2,37,46)(H2,38,47)(H2,39,48)(H,40,50)(H,41,49)(H,42,52)(H,43,51)(H,55,56)/t18-,19-,20-,21-,22-,23-,24-/m0/s1
• InChIKey: OJOTXZAYVIBUSG-LQDRYOBXSA-N
• XLogP: -4.74
• TPSA: 375.63 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	795.90
LogP ≤ 5	-4.74
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-1-[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]propanoic acid?

The IUPAC name of (2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-1-[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]propanoic acid (CID 54674926) is (2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-1-[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]propanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-1-[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]propanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-1-[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]propanoic acid is C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CCC(N)=O)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-1-[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]propanoic acid?

The InChIKey is OJOTXZAYVIBUSG-LQDRYOBXSA-N. The full InChI is InChI=1S/C34H57N11O11/c1-18(34(55)56)40-29(50)20(6-2-3-15-35)42-31(52)23-7-4-16-44(23)33(54)24-8-5-17-45(24)32(53)22(11-14-27(39)48)43-30(51)21(10-13-26(38)47)41-28(49)19(36)9-12-25(37)46/h18-24H,2-17,35-36H2,1H3,(H2,37,46)(H2,38,47)(H2,39,48)(H,40,50)(H,41,49)(H,42,52)(H,43,51)(H,55,56)/t18-,19-,20-,21-,22-,23-,24-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-1-[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]propanoic acid?

(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-1-[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]propanoic acid has a molecular weight of 795.90 g/mol, XLogP of -4.74, 24 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-1-[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]propanoic acid is sourced from PubChem (CID 54674926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).