(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,4R)-2-[[(2S)-2-aminopropanoyl]amino]-4-hydroxypentanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid

C35H61N9O14 — CID 154573239

About (2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,4R)-2-[[(2S)-2-aminopropanoyl]amino]-4-hydroxypentanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid

(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,4R)-2-[[(2S)-2-aminopropanoyl]amino]-4-hydroxypentanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid (PubChem CID 154573239) has the molecular formula C35H61N9O14 and a molecular weight of 831.92 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,4R)-2-[[(2S)-2-aminopropanoyl]amino]-4-hydroxypentanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,4R)-2-[[(2S)-2-aminopropanoyl]amino]-4-hydroxypentanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid
• PubChem CID: 154573239
• Molecular Formula: C35H61N9O14
• Molecular Weight: 831.92 g/mol
• Exact Mass: 831.43
• IUPAC Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,4R)-2-[[(2S)-2-aminopropanoyl]amino]-4-hydroxypentanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C[C@@H](C)O)NC(=O)[C@H](C)N)C(=O)N[C@@H](CCCCN)C(=O)O
• InChI: InChI=1S/C35H61N9O14/c1-17(2)15-24(33(55)42-23(35(57)58)7-5-6-14-36)44-32(54)20(8-11-26(38)46)39-30(52)21(9-12-27(47)48)40-31(53)22(10-13-28(49)50)41-34(56)25(16-18(3)45)43-29(51)19(4)37/h17-25,45H,5-16,36-37H2,1-4H3,(H2,38,46)(H,39,52)(H,40,53)(H,41,56)(H,42,55)(H,43,51)(H,44,54)(H,47,48)(H,49,50)(H,57,58)/t18-,19+,20+,21+,22+,23+,24+,25+/m1/s1
• InChIKey: JKHSTWLHKDNPJS-CBKBMZIJSA-N
• XLogP: -3.73
• TPSA: 401.86 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 13
• Rotatable Bonds: 30
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	831.92
LogP ≤ 5	-3.73
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,4R)-2-[[(2S)-2-aminopropanoyl]amino]-4-hydroxypentanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid?

The IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,4R)-2-[[(2S)-2-aminopropanoyl]amino]-4-hydroxypentanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid (CID 154573239) is (2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,4R)-2-[[(2S)-2-aminopropanoyl]amino]-4-hydroxypentanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,4R)-2-[[(2S)-2-aminopropanoyl]amino]-4-hydroxypentanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid?

The canonical SMILES for (2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,4R)-2-[[(2S)-2-aminopropanoyl]amino]-4-hydroxypentanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid is CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C[C@@H](C)O)NC(=O)[C@H](C)N)C(=O)N[C@@H](CCCCN)C(=O)O.

What is the InChIKey of (2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,4R)-2-[[(2S)-2-aminopropanoyl]amino]-4-hydroxypentanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid?

The InChIKey is JKHSTWLHKDNPJS-CBKBMZIJSA-N. The full InChI is InChI=1S/C35H61N9O14/c1-17(2)15-24(33(55)42-23(35(57)58)7-5-6-14-36)44-32(54)20(8-11-26(38)46)39-30(52)21(9-12-27(47)48)40-31(53)22(10-13-28(49)50)41-34(56)25(16-18(3)45)43-29(51)19(4)37/h17-25,45H,5-16,36-37H2,1-4H3,(H2,38,46)(H,39,52)(H,40,53)(H,41,56)(H,42,55)(H,43,51)(H,44,54)(H,47,48)(H,49,50)(H,57,58)/t18-,19+,20+,21+,22+,23+,24+,25+/m1/s1.

What are the key properties of (2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,4R)-2-[[(2S)-2-aminopropanoyl]amino]-4-hydroxypentanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid?

(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,4R)-2-[[(2S)-2-aminopropanoyl]amino]-4-hydroxypentanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid has a molecular weight of 831.92 g/mol, XLogP of -3.73, 30 rotatable bonds, 13 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,4R)-2-[[(2S)-2-aminopropanoyl]amino]-4-hydroxypentanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid is sourced from PubChem (CID 154573239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).