(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid

C41H61N17O10 — CID 53386143

IUPAC(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid
SMILESNCCCC[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C41H61N17O10/c42-9-3-1-5-28(36(62)56-32(13-25-17-47-21-51-25)39(65)55-30(41(67)68)6-2-4-10-43)54-38(64)31(12-24-16-46-20-50-24)58-40(66)33(14-26-18-48-22-52-26)57-37(63)29(7-8-34(59)60)53-35(61)27(44)11-23-15-45-19-49-23/h15-22,27-33H,1-14,42-44H2,(H,45,49)(H,46,50)(H,47,51)(H,48,52)(H,53,61)(H,54,64)(H,55,65)(H,56,62)(H,57,63)(H,58,66)(H,59,60)(H,67,68)/t27-,28-,29-,30-,31-,32-,33-/m0/s1
InChIKeyCCBNGBNRKXPEPD-MRNVWEPHSA-N
MW952.05 g/mol
LogP-3.71
Rot. Bonds32

About (2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid

(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid (PubChem CID 53386143) has the molecular formula C41H61N17O10 and a molecular weight of 952.05 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid
PubChem CID53386143
Molecular FormulaC41H61N17O10
Molecular Weight952.05 g/mol
Exact Mass951.48
IUPAC Name(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid
SMILESNCCCC[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C41H61N17O10/c42-9-3-1-5-28(36(62)56-32(13-25-17-47-21-51-25)39(65)55-30(41(67)68)6-2-4-10-43)54-38(64)31(12-24-16-46-20-50-24)58-40(66)33(14-26-18-48-22-52-26)57-37(63)29(7-8-34(59)60)53-35(61)27(44)11-23-15-45-19-49-23/h15-22,27-33H,1-14,42-44H2,(H,45,49)(H,46,50)(H,47,51)(H,48,52)(H,53,61)(H,54,64)(H,55,65)(H,56,62)(H,57,63)(H,58,66)(H,59,60)(H,67,68)/t27-,28-,29-,30-,31-,32-,33-/m0/s1
InChIKeyCCBNGBNRKXPEPD-MRNVWEPHSA-N
XLogP-3.71
TPSA441.98 Ų
H-Bond Donors15
H-Bond Acceptors15
Rotatable Bonds32
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500952.05
LogP ≤ 5-3.71
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid with MolForge

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Related Compounds

6-amino-2-[[6-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]hexanoic acid
CID 18494857
2-[[4-carboxy-2-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]butanoyl]amino]pentanedioic acid
CID 18305576
5-[[6-amino-1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxohexan-2-yl]amino]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid
CID 18304518
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 14208660
2-[[6-amino-2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]hexanoyl]amino]pentanedioic acid
CID 18492855
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid
CID 145455788
6-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid
CID 18494997
6-amino-2-[[6-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]hexanoic acid
CID 18249928
6-amino-2-[[2-[[6-amino-2-[(2-amino-3-carboxypropanoyl)amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid
CID 18251064
6-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid
CID 19996833
5-[(1-carboxy-2-hydroxyethyl)amino]-4-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid
CID 18305586
5-[[6-amino-1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxohexan-2-yl]amino]-4-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid
CID 18494847

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid (CID 53386143) is (2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid is NCCCC[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid?
The InChIKey is CCBNGBNRKXPEPD-MRNVWEPHSA-N. The full InChI is InChI=1S/C41H61N17O10/c42-9-3-1-5-28(36(62)56-32(13-25-17-47-21-51-25)39(65)55-30(41(67)68)6-2-4-10-43)54-38(64)31(12-24-16-46-20-50-24)58-40(66)33(14-26-18-48-22-52-26)57-37(63)29(7-8-34(59)60)53-35(61)27(44)11-23-15-45-19-49-23/h15-22,27-33H,1-14,42-44H2,(H,45,49)(H,46,50)(H,47,51)(H,48,52)(H,53,61)(H,54,64)(H,55,65)(H,56,62)(H,57,63)(H,58,66)(H,59,60)(H,67,68)/t27-,28-,29-,30-,31-,32-,33-/m0/s1.
What are the key properties of (2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid?
(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid has a molecular weight of 952.05 g/mol, XLogP of -3.71, 32 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)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid is sourced from PubChem (CID 53386143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).