(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid

C49H94N14O14 — CID 10285160

About (2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid

(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid (PubChem CID 10285160) has the molecular formula C49H94N14O14 and a molecular weight of 1103.37 g/mol. Its IUPAC name is (2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid
• PubChem CID: 10285160
• Molecular Formula: C49H94N14O14
• Molecular Weight: 1103.37 g/mol
• Exact Mass: 1102.71
• IUPAC Name: (2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid
• SMILES: CC(C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)C(C)C)C(C)C)[C@@H](C)O)C(=O)O
• InChI: InChI=1S/C49H94N14O14/c1-26(2)36(61-47(74)37(27(3)4)60-40(67)30(54)16-8-12-20-50)46(73)59-35(25-65)45(72)58-34(24-64)44(71)56-33(19-11-15-23-53)43(70)63-39(29(7)66)48(75)57-31(17-9-13-21-51)41(68)55-32(18-10-14-22-52)42(69)62-38(28(5)6)49(76)77/h26-39,64-66H,8-25,50-54H2,1-7H3,(H,55,68)(H,56,71)(H,57,75)(H,58,72)(H,59,73)(H,60,67)(H,61,74)(H,62,69)(H,63,70)(H,76,77)/t29-,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+/m1/s1
• InChIKey: PGPODIXCZAQIED-GFNYYJKXSA-N
• XLogP: -5.39
• TPSA: 489.99 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 18
• Rotatable Bonds: 41
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1103.37
LogP ≤ 5	-5.39
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	18

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)-6-amino-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid?

The IUPAC name of (2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid (CID 10285160) is (2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)C(C)C)C(C)C)[C@@H](C)O)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid?

The InChIKey is PGPODIXCZAQIED-GFNYYJKXSA-N. The full InChI is InChI=1S/C49H94N14O14/c1-26(2)36(61-47(74)37(27(3)4)60-40(67)30(54)16-8-12-20-50)46(73)59-35(25-65)45(72)58-34(24-64)44(71)56-33(19-11-15-23-53)43(70)63-39(29(7)66)48(75)57-31(17-9-13-21-51)41(68)55-32(18-10-14-22-52)42(69)62-38(28(5)6)49(76)77/h26-39,64-66H,8-25,50-54H2,1-7H3,(H,55,68)(H,56,71)(H,57,75)(H,58,72)(H,59,73)(H,60,67)(H,61,74)(H,62,69)(H,63,70)(H,76,77)/t29-,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+/m1/s1.

What are the key properties of (2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid?

(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid has a molecular weight of 1103.37 g/mol, XLogP of -5.39, 41 rotatable bonds, 18 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 10285160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).