(2S)-1-[(2S,3S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]acetyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid

C37H65N11O11 — CID 10284280

About (2S)-1-[(2S,3S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]acetyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S,3S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]acetyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 10284280) has the molecular formula C37H65N11O11 and a molecular weight of 839.99 g/mol. Its IUPAC name is (2S)-1-[(2S,3S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]acetyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[(2S,3S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]acetyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 10284280
• Molecular Formula: C37H65N11O11
• Molecular Weight: 839.99 g/mol
• Exact Mass: 839.49
• IUPAC Name: (2S)-1-[(2S,3S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]acetyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)O
• InChI: InChI=1S/C37H65N11O11/c1-6-20(4)30(36(57)48-15-9-11-26(48)37(58)59)47-29(51)18-42-32(53)22(10-7-8-14-38)43-33(54)23(12-13-27(40)49)44-35(56)25(17-28(41)50)46-34(55)24(16-19(2)3)45-31(52)21(5)39/h19-26,30H,6-18,38-39H2,1-5H3,(H2,40,49)(H2,41,50)(H,42,53)(H,43,54)(H,44,56)(H,45,52)(H,46,55)(H,47,51)(H,58,59)/t20-,21-,22-,23-,24-,25-,26-,30-/m0/s1
• InChIKey: SAIXQNUDLFGIFF-HTXFTDKSSA-N
• XLogP: -3.69
• TPSA: 370.43 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 12
• Rotatable Bonds: 27
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	839.99
LogP ≤ 5	-3.69
H-Bond Donors ≤ 5	11
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)-1-[(2S,3S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]acetyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[(2S,3S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]acetyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid (CID 10284280) is (2S)-1-[(2S,3S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]acetyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[(2S,3S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]acetyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[(2S,3S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]acetyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid is CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)O.

What is the InChIKey of (2S)-1-[(2S,3S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]acetyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is SAIXQNUDLFGIFF-HTXFTDKSSA-N. The full InChI is InChI=1S/C37H65N11O11/c1-6-20(4)30(36(57)48-15-9-11-26(48)37(58)59)47-29(51)18-42-32(53)22(10-7-8-14-38)43-33(54)23(12-13-27(40)49)44-35(56)25(17-28(41)50)46-34(55)24(16-19(2)3)45-31(52)21(5)39/h19-26,30H,6-18,38-39H2,1-5H3,(H2,40,49)(H2,41,50)(H,42,53)(H,43,54)(H,44,56)(H,45,52)(H,46,55)(H,47,51)(H,58,59)/t20-,21-,22-,23-,24-,25-,26-,30-/m0/s1.

What are the key properties of (2S)-1-[(2S,3S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]acetyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid?

(2S)-1-[(2S,3S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]acetyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 839.99 g/mol, XLogP of -3.69, 27 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S,3S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]acetyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 10284280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).