(2S)-6-amino-2-[[(2S)-5-amino-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]hexanoic acid

C46H65N13O13 — CID 88819607

About (2S)-6-amino-2-[[(2S)-5-amino-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]hexanoic acid

(2S)-6-amino-2-[[(2S)-5-amino-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]hexanoic acid (PubChem CID 88819607) has the molecular formula C46H65N13O13 and a molecular weight of 1008.10 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-5-amino-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2S)-5-amino-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]hexanoic acid
• PubChem CID: 88819607
• Molecular Formula: C46H65N13O13
• Molecular Weight: 1008.10 g/mol
• Exact Mass: 1007.48
• IUPAC Name: (2S)-6-amino-2-[[(2S)-5-amino-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]hexanoic acid
• SMILES: C[C@H](NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)O
• InChI: InChI=1S/C46H65N13O13/c1-25(40(65)56-31(14-16-36(49)61)42(67)52-23-39(64)55-32(15-17-37(50)62)44(69)57-33(46(71)72)13-7-8-18-47)54-38(63)22-53-43(68)34(20-27-21-51-30-12-6-5-11-28(27)30)58-45(70)35(24-60)59-41(66)29(48)19-26-9-3-2-4-10-26/h2-6,9-12,21,25,29,31-35,51,60H,7-8,13-20,22-24,47-48H2,1H3,(H2,49,61)(H2,50,62)(H,52,67)(H,53,68)(H,54,63)(H,55,64)(H,56,65)(H,57,69)(H,58,70)(H,59,66)(H,71,72)/t25-,29-,31-,32-,33-,34-,35-/m0/s1
• InChIKey: DWSMEKPFRXPJIW-DKIXAYJTSA-N
• XLogP: -4.82
• TPSA: 444.34 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 14
• Rotatable Bonds: 32
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1008.10
LogP ≤ 5	-4.82
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	14

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)-5-amino-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]hexanoic acid?

The IUPAC name of (2S)-6-amino-2-[[(2S)-5-amino-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]hexanoic acid (CID 88819607) is (2S)-6-amino-2-[[(2S)-5-amino-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-6-amino-2-[[(2S)-5-amino-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]hexanoic acid?

The canonical SMILES for (2S)-6-amino-2-[[(2S)-5-amino-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]hexanoic acid is C[C@H](NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)O.

What is the InChIKey of (2S)-6-amino-2-[[(2S)-5-amino-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]hexanoic acid?

The InChIKey is DWSMEKPFRXPJIW-DKIXAYJTSA-N. The full InChI is InChI=1S/C46H65N13O13/c1-25(40(65)56-31(14-16-36(49)61)42(67)52-23-39(64)55-32(15-17-37(50)62)44(69)57-33(46(71)72)13-7-8-18-47)54-38(63)22-53-43(68)34(20-27-21-51-30-12-6-5-11-28(27)30)58-45(70)35(24-60)59-41(66)29(48)19-26-9-3-2-4-10-26/h2-6,9-12,21,25,29,31-35,51,60H,7-8,13-20,22-24,47-48H2,1H3,(H2,49,61)(H2,50,62)(H,52,67)(H,53,68)(H,54,63)(H,55,64)(H,56,65)(H,57,69)(H,58,70)(H,59,66)(H,71,72)/t25-,29-,31-,32-,33-,34-,35-/m0/s1.

What are the key properties of (2S)-6-amino-2-[[(2S)-5-amino-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]hexanoic acid?

(2S)-6-amino-2-[[(2S)-5-amino-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]hexanoic acid has a molecular weight of 1008.10 g/mol, XLogP of -4.82, 32 rotatable bonds, 15 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(2S)-5-amino-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]hexanoic acid is sourced from PubChem (CID 88819607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).