(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoic acid

C42H74N12O10 — CID 25005594

IUPAC(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoic acid
SMILESC[C@H](NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C42H74N12O10/c1-25(47-37(58)28-16-10-22-46-28)34(55)50-29(13-4-7-19-43)40(61)53-23-11-17-32(53)38(59)48-26(2)35(56)51-30(14-5-8-20-44)41(62)54-24-12-18-33(54)39(60)49-27(3)36(57)52-31(42(63)64)15-6-9-21-45/h25-33,46H,4-24,43-45H2,1-3H3,(H,47,58)(H,48,59)(H,49,60)(H,50,55)(H,51,56)(H,52,57)(H,63,64)/t25-,26-,27-,28-,29-,30-,31-,32-,33-/m0/s1
InChIKeyWPIIOUPDAMVJOA-MBZPSOJASA-N
MW907.13 g/mol
LogP-2.84
Rot. Bonds27

About (2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoic acid

(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoic acid (PubChem CID 25005594) has the molecular formula C42H74N12O10 and a molecular weight of 907.13 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoic acid
PubChem CID25005594
Molecular FormulaC42H74N12O10
Molecular Weight907.13 g/mol
Exact Mass906.57
IUPAC Name(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoic acid
SMILESC[C@H](NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C42H74N12O10/c1-25(47-37(58)28-16-10-22-46-28)34(55)50-29(13-4-7-19-43)40(61)53-23-11-17-32(53)38(59)48-26(2)35(56)51-30(14-5-8-20-44)41(62)54-24-12-18-33(54)39(60)49-27(3)36(57)52-31(42(63)64)15-6-9-21-45/h25-33,46H,4-24,43-45H2,1-3H3,(H,47,58)(H,48,59)(H,49,60)(H,50,55)(H,51,56)(H,52,57)(H,63,64)/t25-,26-,27-,28-,29-,30-,31-,32-,33-/m0/s1
InChIKeyWPIIOUPDAMVJOA-MBZPSOJASA-N
XLogP-2.84
TPSA342.61 Ų
H-Bond Donors11
H-Bond Acceptors13
Rotatable Bonds27
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500907.13
LogP ≤ 5-2.84
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 175769140
(2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 175763477
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid
CID 175871480
(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoic acid
CID 175769238
6-amino-2-[2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]hexanoic acid
CID 18252100
6-amino-2-[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]hexanoic acid
CID 18750698
2-[[1-[6-amino-2-[[3-carboxy-2-[[3-hydroxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 19063615
(2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S,4R)-4-hydroxy-1-[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 155536835
(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid
CID 175891642
(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 10485944
(2S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid
CID 175891960
6-amino-2-[[1-[2-(2-aminopropanoylamino)-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 18234859

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoic acid (CID 25005594) is (2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoic acid is C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=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)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoic acid?
The InChIKey is WPIIOUPDAMVJOA-MBZPSOJASA-N. The full InChI is InChI=1S/C42H74N12O10/c1-25(47-37(58)28-16-10-22-46-28)34(55)50-29(13-4-7-19-43)40(61)53-23-11-17-32(53)38(59)48-26(2)35(56)51-30(14-5-8-20-44)41(62)54-24-12-18-33(54)39(60)49-27(3)36(57)52-31(42(63)64)15-6-9-21-45/h25-33,46H,4-24,43-45H2,1-3H3,(H,47,58)(H,48,59)(H,49,60)(H,50,55)(H,51,56)(H,52,57)(H,63,64)/t25-,26-,27-,28-,29-,30-,31-,32-,33-/m0/s1.
What are the key properties of (2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoic acid?
(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoic acid has a molecular weight of 907.13 g/mol, XLogP of -2.84, 27 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoic acid is sourced from PubChem (CID 25005594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).