(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[11-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]undecanoylamino]hexanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]hexanoic acid

C77H112N17O15S+ — CID 25089587

About (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[11-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]undecanoylamino]hexanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]hexanoic acid

(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[11-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]undecanoylamino]hexanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]hexanoic acid (PubChem CID 25089587) has the molecular formula C77H112N17O15S+ and a molecular weight of 1547.91 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[11-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]undecanoylamino]hexanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[11-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]undecanoylamino]hexanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]hexanoic acid
• PubChem CID: 25089587
• Molecular Formula: C77H112N17O15S+
• Molecular Weight: 1547.91 g/mol
• Exact Mass: 1546.82
• IUPAC Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[11-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]undecanoylamino]hexanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]hexanoic acid
• SMILES: C[C@H](NC(=O)[C@H](CCCCN)NC(=O)CCCCCCCCCC[n+]1ccc(/C=C2/Sc3ccccc3N2C)c2ccccc21)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)O
• InChI: InChI=1S/C77H111N17O15S/c1-48(84-72(103)55(27-17-20-37-78)86-66(98)33-10-8-6-4-5-7-9-23-40-94-41-36-50(53-25-12-14-30-62(53)94)43-68-93(3)63-31-15-16-32-64(63)110-68)69(100)88-57(34-35-65(81)97)74(105)92-61(47-96)76(107)90-59(42-51-44-82-54-26-13-11-24-52(51)54)71(102)83-45-67(99)87-56(28-18-21-38-79)73(104)91-60(46-95)75(106)85-49(2)70(101)89-58(77(108)109)29-19-22-39-80/h11-16,24-26,30-32,36,41,43-44,48-49,55-61,82,95-96H,4-10,17-23,27-29,33-35,37-40,42,45-47,78-80H2,1-3H3,(H12-,81,83,84,85,86,87,88,89,90,91,92,97,98,99,100,101,102,103,104,105,106,107,108,109)/p+1/t48-,49-,55-,56-,57-,58-,59-,60-,61-/m0/s1
• InChIKey: NIIAZQKEXBLNFG-APEDHDDMSA-O
• XLogP: 1.14
• TPSA: 512.82 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 19
• Rotatable Bonds: 51
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1547.91
LogP ≤ 5	1.14
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[11-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]undecanoylamino]hexanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]hexanoic acid?

The IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[11-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]undecanoylamino]hexanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]hexanoic acid (CID 25089587) is (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[11-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]undecanoylamino]hexanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[11-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]undecanoylamino]hexanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]hexanoic acid?

The canonical SMILES for (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[11-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]undecanoylamino]hexanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]hexanoic acid is C[C@H](NC(=O)[C@H](CCCCN)NC(=O)CCCCCCCCCC[n+]1ccc(/C=C2/Sc3ccccc3N2C)c2ccccc21)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)O.

What is the InChIKey of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[11-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]undecanoylamino]hexanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]hexanoic acid?

The InChIKey is NIIAZQKEXBLNFG-APEDHDDMSA-O. The full InChI is InChI=1S/C77H111N17O15S/c1-48(84-72(103)55(27-17-20-37-78)86-66(98)33-10-8-6-4-5-7-9-23-40-94-41-36-50(53-25-12-14-30-62(53)94)43-68-93(3)63-31-15-16-32-64(63)110-68)69(100)88-57(34-35-65(81)97)74(105)92-61(47-96)76(107)90-59(42-51-44-82-54-26-13-11-24-52(51)54)71(102)83-45-67(99)87-56(28-18-21-38-79)73(104)91-60(46-95)75(106)85-49(2)70(101)89-58(77(108)109)29-19-22-39-80/h11-16,24-26,30-32,36,41,43-44,48-49,55-61,82,95-96H,4-10,17-23,27-29,33-35,37-40,42,45-47,78-80H2,1-3H3,(H12-,81,83,84,85,86,87,88,89,90,91,92,97,98,99,100,101,102,103,104,105,106,107,108,109)/p+1/t48-,49-,55-,56-,57-,58-,59-,60-,61-/m0/s1.

What are the key properties of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[11-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]undecanoylamino]hexanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]hexanoic acid?

(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[11-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]undecanoylamino]hexanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]hexanoic acid has a molecular weight of 1547.91 g/mol, XLogP of 1.14, 51 rotatable bonds, 18 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[11-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]undecanoylamino]hexanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]hexanoic acid is sourced from PubChem (CID 25089587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).