(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]cyclohexanecarbonyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]cyclohexanecarbonyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]cyclohexanecarbonyl]amino]-4-methylpentanoyl]amino]hexanoic acid

C66H113N13O12 — CID 25027929

About (2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]cyclohexanecarbonyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]cyclohexanecarbonyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]cyclohexanecarbonyl]amino]-4-methylpentanoyl]amino]hexanoic acid

(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]cyclohexanecarbonyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]cyclohexanecarbonyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]cyclohexanecarbonyl]amino]-4-methylpentanoyl]amino]hexanoic acid (PubChem CID 25027929) has the molecular formula C66H113N13O12 and a molecular weight of 1280.71 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]cyclohexanecarbonyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]cyclohexanecarbonyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]cyclohexanecarbonyl]amino]-4-methylpentanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]cyclohexanecarbonyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]cyclohexanecarbonyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]cyclohexanecarbonyl]amino]-4-methylpentanoyl]amino]hexanoic acid
• PubChem CID: 25027929
• Molecular Formula: C66H113N13O12
• Molecular Weight: 1280.71 g/mol
• Exact Mass: 1279.86
• IUPAC Name: (2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]cyclohexanecarbonyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]cyclohexanecarbonyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]cyclohexanecarbonyl]amino]-4-methylpentanoyl]amino]hexanoic acid
• SMILES: CC(C)C[C@H](NC(=O)C1CCCCC1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)C1CCCCC1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)C1CCCCC1NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)O
• InChI: InChI=1S/C66H113N13O12/c1-39(2)35-54(77-57(81)44-19-7-10-22-48(44)71-60(84)47(70)38-42-28-30-43(80)31-29-42)63(87)74-51(25-13-16-32-67)61(85)72-49-23-11-8-20-45(49)58(82)78-55(36-40(3)4)64(88)75-52(26-14-17-33-68)62(86)73-50-24-12-9-21-46(50)59(83)79-56(37-41(5)6)65(89)76-53(66(90)91)27-15-18-34-69/h28-31,39-41,44-56,80H,7-27,32-38,67-70H2,1-6H3,(H,71,84)(H,72,85)(H,73,86)(H,74,87)(H,75,88)(H,76,89)(H,77,81)(H,78,82)(H,79,83)(H,90,91)/t44?,45?,46?,47-,48?,49?,50?,51-,52-,53-,54-,55-,56-/m0/s1
• InChIKey: HONKXTRXJVYGET-HFGQFNQXSA-N
• XLogP: 2.81
• TPSA: 423.51 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 15
• Rotatable Bonds: 39
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1280.71
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	15

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-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]cyclohexanecarbonyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]cyclohexanecarbonyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]cyclohexanecarbonyl]amino]-4-methylpentanoyl]amino]hexanoic acid?

The IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]cyclohexanecarbonyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]cyclohexanecarbonyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]cyclohexanecarbonyl]amino]-4-methylpentanoyl]amino]hexanoic acid (CID 25027929) is (2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]cyclohexanecarbonyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]cyclohexanecarbonyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]cyclohexanecarbonyl]amino]-4-methylpentanoyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]cyclohexanecarbonyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]cyclohexanecarbonyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]cyclohexanecarbonyl]amino]-4-methylpentanoyl]amino]hexanoic acid?

The canonical SMILES for (2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]cyclohexanecarbonyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]cyclohexanecarbonyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]cyclohexanecarbonyl]amino]-4-methylpentanoyl]amino]hexanoic acid is CC(C)C[C@H](NC(=O)C1CCCCC1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)C1CCCCC1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)C1CCCCC1NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)O.

What is the InChIKey of (2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]cyclohexanecarbonyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]cyclohexanecarbonyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]cyclohexanecarbonyl]amino]-4-methylpentanoyl]amino]hexanoic acid?

The InChIKey is HONKXTRXJVYGET-HFGQFNQXSA-N. The full InChI is InChI=1S/C66H113N13O12/c1-39(2)35-54(77-57(81)44-19-7-10-22-48(44)71-60(84)47(70)38-42-28-30-43(80)31-29-42)63(87)74-51(25-13-16-32-67)61(85)72-49-23-11-8-20-45(49)58(82)78-55(36-40(3)4)64(88)75-52(26-14-17-33-68)62(86)73-50-24-12-9-21-46(50)59(83)79-56(37-41(5)6)65(89)76-53(66(90)91)27-15-18-34-69/h28-31,39-41,44-56,80H,7-27,32-38,67-70H2,1-6H3,(H,71,84)(H,72,85)(H,73,86)(H,74,87)(H,75,88)(H,76,89)(H,77,81)(H,78,82)(H,79,83)(H,90,91)/t44?,45?,46?,47-,48?,49?,50?,51-,52-,53-,54-,55-,56-/m0/s1.

What are the key properties of (2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]cyclohexanecarbonyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]cyclohexanecarbonyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]cyclohexanecarbonyl]amino]-4-methylpentanoyl]amino]hexanoic acid?

(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]cyclohexanecarbonyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]cyclohexanecarbonyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]cyclohexanecarbonyl]amino]-4-methylpentanoyl]amino]hexanoic acid has a molecular weight of 1280.71 g/mol, XLogP of 2.81, 39 rotatable bonds, 15 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]cyclohexanecarbonyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]cyclohexanecarbonyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]cyclohexanecarbonyl]amino]-4-methylpentanoyl]amino]hexanoic acid is sourced from PubChem (CID 25027929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).