(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoic acid

C40H72N10O13 — CID 101453067

IUPAC(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C40H72N10O13/c1-21(2)15-26(35(57)45-24(11-7-9-13-41)34(56)46-25(40(62)63)12-8-10-14-42)47-36(58)27(16-22(3)4)48-37(59)28(17-23(5)6)49-39(61)30(19-33(54)55)50-38(60)29(18-32(52)53)44-31(51)20-43/h21-30H,7-20,41-43H2,1-6H3,(H,44,51)(H,45,57)(H,46,56)(H,47,58)(H,48,59)(H,49,61)(H,50,60)(H,52,53)(H,54,55)(H,62,63)/t24-,25-,26-,27-,28-,29-,30-/m0/s1
InChIKeyNNCGDZGSLYYEPI-FLMSMKGQSA-N
MW901.07 g/mol
LogP-2.23
Rot. Bonds33

About (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoic acid

(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoic acid (PubChem CID 101453067) has the molecular formula C40H72N10O13 and a molecular weight of 901.07 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoic acid
PubChem CID101453067
Molecular FormulaC40H72N10O13
Molecular Weight901.07 g/mol
Exact Mass900.53
IUPAC Name(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C40H72N10O13/c1-21(2)15-26(35(57)45-24(11-7-9-13-41)34(56)46-25(40(62)63)12-8-10-14-42)47-36(58)27(16-22(3)4)48-37(59)28(17-23(5)6)49-39(61)30(19-33(54)55)50-38(60)29(18-32(52)53)44-31(51)20-43/h21-30H,7-20,41-43H2,1-6H3,(H,44,51)(H,45,57)(H,46,56)(H,47,58)(H,48,59)(H,49,61)(H,50,60)(H,52,53)(H,54,55)(H,62,63)/t24-,25-,26-,27-,28-,29-,30-/m0/s1
InChIKeyNNCGDZGSLYYEPI-FLMSMKGQSA-N
XLogP-2.23
TPSA393.66 Ų
H-Bond Donors13
H-Bond Acceptors13
Rotatable Bonds33
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500901.07
LogP ≤ 5-2.23
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[4-amino-2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
CID 18489121
2-[[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid
CID 18489272
2-[[2-[[2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
CID 18486141
2-[[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid
CID 18489136
2-[[6-amino-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]hexanoyl]amino]butanedioic acid
CID 18236768
6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid
CID 18486327
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid
CID 175884997
3-[(2-aminoacetyl)amino]-4-[[6-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid
CID 18486171
2-[[6-amino-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]hexanoyl]amino]pentanedioic acid
CID 18236770
6-amino-2-[[6-amino-2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoic acid
CID 22696823
2-[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]propanoylamino]pentanedioic acid
CID 18489077
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]butanedioic acid
CID 101397082

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoic acid (CID 101453067) is (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoic acid is CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoic acid?
The InChIKey is NNCGDZGSLYYEPI-FLMSMKGQSA-N. The full InChI is InChI=1S/C40H72N10O13/c1-21(2)15-26(35(57)45-24(11-7-9-13-41)34(56)46-25(40(62)63)12-8-10-14-42)47-36(58)27(16-22(3)4)48-37(59)28(17-23(5)6)49-39(61)30(19-33(54)55)50-38(60)29(18-32(52)53)44-31(51)20-43/h21-30H,7-20,41-43H2,1-6H3,(H,44,51)(H,45,57)(H,46,56)(H,47,58)(H,48,59)(H,49,61)(H,50,60)(H,52,53)(H,54,55)(H,62,63)/t24-,25-,26-,27-,28-,29-,30-/m0/s1.
What are the key properties of (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoic acid?
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoic acid has a molecular weight of 901.07 g/mol, XLogP of -2.23, 33 rotatable bonds, 13 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoic acid is sourced from PubChem (CID 101453067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).