(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[2-[[(2S)-2-amino-3-carboxypropanoyl]amino]acetyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid

C43H67N11O16 — CID 25155410

About (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[2-[[(2S)-2-amino-3-carboxypropanoyl]amino]acetyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid

(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[2-[[(2S)-2-amino-3-carboxypropanoyl]amino]acetyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid (PubChem CID 25155410) has the molecular formula C43H67N11O16 and a molecular weight of 994.07 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[2-[[(2S)-2-amino-3-carboxypropanoyl]amino]acetyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[2-[[(2S)-2-amino-3-carboxypropanoyl]amino]acetyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid
• PubChem CID: 25155410
• Molecular Formula: C43H67N11O16
• Molecular Weight: 994.07 g/mol
• Exact Mass: 993.48
• IUPAC Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[2-[[(2S)-2-amino-3-carboxypropanoyl]amino]acetyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid
• SMILES: CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)CNC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)C(C)C
• InChI: InChI=1S/C43H67N11O16/c1-21(2)35(41(67)51-28(43(69)70)7-5-6-16-44)54-42(68)36(22(3)4)53-40(66)29(17-23-8-10-24(55)11-9-23)52-39(65)27(13-15-33(59)60)50-38(64)26(12-14-30(46)56)49-32(58)20-47-31(57)19-48-37(63)25(45)18-34(61)62/h8-11,21-22,25-29,35-36,55H,5-7,12-20,44-45H2,1-4H3,(H2,46,56)(H,47,57)(H,48,63)(H,49,58)(H,50,64)(H,51,67)(H,52,65)(H,53,66)(H,54,68)(H,59,60)(H,61,62)(H,69,70)/t25-,26-,27-,28-,29-,35-,36-/m0/s1
• InChIKey: ZOSDPHSACRHQOT-BYKSJZHBSA-N
• XLogP: -4.47
• TPSA: 460.06 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 15
• Rotatable Bonds: 33
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	994.07
LogP ≤ 5	-4.47
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-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[2-[[(2S)-2-amino-3-carboxypropanoyl]amino]acetyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid?

The IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[2-[[(2S)-2-amino-3-carboxypropanoyl]amino]acetyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid (CID 25155410) is (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[2-[[(2S)-2-amino-3-carboxypropanoyl]amino]acetyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[2-[[(2S)-2-amino-3-carboxypropanoyl]amino]acetyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid?

The canonical SMILES for (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[2-[[(2S)-2-amino-3-carboxypropanoyl]amino]acetyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid is CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)CNC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)C(C)C.

What is the InChIKey of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[2-[[(2S)-2-amino-3-carboxypropanoyl]amino]acetyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid?

The InChIKey is ZOSDPHSACRHQOT-BYKSJZHBSA-N. The full InChI is InChI=1S/C43H67N11O16/c1-21(2)35(41(67)51-28(43(69)70)7-5-6-16-44)54-42(68)36(22(3)4)53-40(66)29(17-23-8-10-24(55)11-9-23)52-39(65)27(13-15-33(59)60)50-38(64)26(12-14-30(46)56)49-32(58)20-47-31(57)19-48-37(63)25(45)18-34(61)62/h8-11,21-22,25-29,35-36,55H,5-7,12-20,44-45H2,1-4H3,(H2,46,56)(H,47,57)(H,48,63)(H,49,58)(H,50,64)(H,51,67)(H,52,65)(H,53,66)(H,54,68)(H,59,60)(H,61,62)(H,69,70)/t25-,26-,27-,28-,29-,35-,36-/m0/s1.

What are the key properties of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[2-[[(2S)-2-amino-3-carboxypropanoyl]amino]acetyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid?

(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[2-[[(2S)-2-amino-3-carboxypropanoyl]amino]acetyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid has a molecular weight of 994.07 g/mol, XLogP of -4.47, 33 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-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[2-[[(2S)-2-amino-3-carboxypropanoyl]amino]acetyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid is sourced from PubChem (CID 25155410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).