(2S)-6-amino-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]acetyl]amino]hexanoic acid

C44H76N12O17 — CID 10284965

IUPAC(2S)-6-amino-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]acetyl]amino]hexanoic acid
SMILESCC(C)C[C@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C44H76N12O17/c1-22(2)18-29(41(69)52-25(10-6-8-16-45)38(66)48-20-31(57)50-28(44(72)73)11-7-9-17-46)51-32(58)21-49-39(67)26(12-14-33(59)60)53-42(70)30(19-35(63)64)55-40(68)27(13-15-34(61)62)54-43(71)36(23(3)4)56-37(65)24(5)47/h22-30,36H,6-21,45-47H2,1-5H3,(H,48,66)(H,49,67)(H,50,57)(H,51,58)(H,52,69)(H,53,70)(H,54,71)(H,55,68)(H,56,65)(H,59,60)(H,61,62)(H,63,64)(H,72,73)/t24-,25-,26-,27-,28-,29-,30-,36-/m0/s1
InChIKeyKIKCSRAQCKLQOE-IQBYJVNHSA-N
MW1045.16 g/mol
LogP-4.79
Rot. Bonds38

About (2S)-6-amino-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]acetyl]amino]hexanoic acid

(2S)-6-amino-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]acetyl]amino]hexanoic acid (PubChem CID 10284965) has the molecular formula C44H76N12O17 and a molecular weight of 1045.16 g/mol. Its IUPAC name is (2S)-6-amino-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]acetyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]acetyl]amino]hexanoic acid
PubChem CID10284965
Molecular FormulaC44H76N12O17
Molecular Weight1045.16 g/mol
Exact Mass1044.55
IUPAC Name(2S)-6-amino-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]acetyl]amino]hexanoic acid
SMILESCC(C)C[C@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C44H76N12O17/c1-22(2)18-29(41(69)52-25(10-6-8-16-45)38(66)48-20-31(57)50-28(44(72)73)11-7-9-17-46)51-32(58)21-49-39(67)26(12-14-33(59)60)53-42(70)30(19-35(63)64)55-40(68)27(13-15-34(61)62)54-43(71)36(23(3)4)56-37(65)24(5)47/h22-30,36H,6-21,45-47H2,1-5H3,(H,48,66)(H,49,67)(H,50,57)(H,51,58)(H,52,69)(H,53,70)(H,54,71)(H,55,68)(H,56,65)(H,59,60)(H,61,62)(H,63,64)(H,72,73)/t24-,25-,26-,27-,28-,29-,30-,36-/m0/s1
InChIKeyKIKCSRAQCKLQOE-IQBYJVNHSA-N
XLogP-4.79
TPSA489.16 Ų
H-Bond Donors16
H-Bond Acceptors16
Rotatable Bonds38
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001045.16
LogP ≤ 5-4.79
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (2S)-6-amino-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]acetyl]amino]hexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]butanedioic acid
CID 71598760
(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]acetyl]amino]pentanedioic acid
CID 11582164
2-[[6-amino-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]hexanoyl]amino]pentanedioic acid
CID 18236770
(4S)-5-[[(2S,3R)-1-[[(2S,3R)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxohexan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]acetyl]amino]-5-oxopentanoic acid
CID 175979201
(2S)-2-[[(2S)-2-[[2-[[(2S)-4-carboxy-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]butanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
CID 10235160
(2S)-6-amino-2-[[2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]hexanoic acid
CID 10234248
2-[[6-amino-2-[[2-(2-aminopropanoylamino)acetyl]amino]hexanoyl]amino]-4-methylpentanoic acid
CID 18235591
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid
CID 10328825
(2S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]hexanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]butanedioic acid
CID 59053872
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoic acid
CID 175744809
2-[[6-amino-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]hexanoyl]amino]butanedioic acid
CID 18236768
(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 175899841

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]acetyl]amino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]acetyl]amino]hexanoic acid (CID 10284965) is (2S)-6-amino-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]acetyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]acetyl]amino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]acetyl]amino]hexanoic acid is CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]acetyl]amino]hexanoic acid?
The InChIKey is KIKCSRAQCKLQOE-IQBYJVNHSA-N. The full InChI is InChI=1S/C44H76N12O17/c1-22(2)18-29(41(69)52-25(10-6-8-16-45)38(66)48-20-31(57)50-28(44(72)73)11-7-9-17-46)51-32(58)21-49-39(67)26(12-14-33(59)60)53-42(70)30(19-35(63)64)55-40(68)27(13-15-34(61)62)54-43(71)36(23(3)4)56-37(65)24(5)47/h22-30,36H,6-21,45-47H2,1-5H3,(H,48,66)(H,49,67)(H,50,57)(H,51,58)(H,52,69)(H,53,70)(H,54,71)(H,55,68)(H,56,65)(H,59,60)(H,61,62)(H,63,64)(H,72,73)/t24-,25-,26-,27-,28-,29-,30-,36-/m0/s1.
What are the key properties of (2S)-6-amino-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]acetyl]amino]hexanoic acid?
(2S)-6-amino-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]acetyl]amino]hexanoic acid has a molecular weight of 1045.16 g/mol, XLogP of -4.79, 38 rotatable bonds, 16 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]acetyl]amino]hexanoic acid is sourced from PubChem (CID 10284965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).