(2S)-6-amino-2-[2-[[(2S)-6-amino-2-(2-aminohexanoylamino)hexanoyl]amino]hexanoylamino]hexanoic acid

C24H48N6O5 — CID 122177301

IUPAC(2S)-6-amino-2-[2-[[(2S)-6-amino-2-(2-aminohexanoylamino)hexanoyl]amino]hexanoylamino]hexanoic acid
SMILESCCCCC(N)C(=O)N[C@@H](CCCCN)C(=O)NC(CCCC)C(=O)N[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C24H48N6O5/c1-3-5-11-17(27)21(31)28-19(13-7-9-15-25)22(32)29-18(12-6-4-2)23(33)30-20(24(34)35)14-8-10-16-26/h17-20H,3-16,25-27H2,1-2H3,(H,28,31)(H,29,32)(H,30,33)(H,34,35)/t17?,18?,19-,20-/m0/s1
InChIKeyQOICQJBIVUKVMD-GUMHCPJTSA-N
MW500.69 g/mol
LogP0.49
Rot. Bonds21

About (2S)-6-amino-2-[2-[[(2S)-6-amino-2-(2-aminohexanoylamino)hexanoyl]amino]hexanoylamino]hexanoic acid

(2S)-6-amino-2-[2-[[(2S)-6-amino-2-(2-aminohexanoylamino)hexanoyl]amino]hexanoylamino]hexanoic acid (PubChem CID 122177301) has the molecular formula C24H48N6O5 and a molecular weight of 500.69 g/mol. Its IUPAC name is (2S)-6-amino-2-[2-[[(2S)-6-amino-2-(2-aminohexanoylamino)hexanoyl]amino]hexanoylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[2-[[(2S)-6-amino-2-(2-aminohexanoylamino)hexanoyl]amino]hexanoylamino]hexanoic acid
PubChem CID122177301
Molecular FormulaC24H48N6O5
Molecular Weight500.69 g/mol
Exact Mass500.37
IUPAC Name(2S)-6-amino-2-[2-[[(2S)-6-amino-2-(2-aminohexanoylamino)hexanoyl]amino]hexanoylamino]hexanoic acid
SMILESCCCCC(N)C(=O)N[C@@H](CCCCN)C(=O)NC(CCCC)C(=O)N[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C24H48N6O5/c1-3-5-11-17(27)21(31)28-19(13-7-9-15-25)22(32)29-18(12-6-4-2)23(33)30-20(24(34)35)14-8-10-16-26/h17-20H,3-16,25-27H2,1-2H3,(H,28,31)(H,29,32)(H,30,33)(H,34,35)/t17?,18?,19-,20-/m0/s1
InChIKeyQOICQJBIVUKVMD-GUMHCPJTSA-N
XLogP0.49
TPSA202.66 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.69
LogP ≤ 50.49
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[2-[[(2S)-6-amino-2-(2-aminohexanoylamino)hexanoyl]amino]hexanoylamino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[2-[[(2S)-6-amino-2-(2-aminohexanoylamino)hexanoyl]amino]hexanoylamino]hexanoic acid (CID 122177301) is (2S)-6-amino-2-[2-[[(2S)-6-amino-2-(2-aminohexanoylamino)hexanoyl]amino]hexanoylamino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[2-[[(2S)-6-amino-2-(2-aminohexanoylamino)hexanoyl]amino]hexanoylamino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[2-[[(2S)-6-amino-2-(2-aminohexanoylamino)hexanoyl]amino]hexanoylamino]hexanoic acid is CCCCC(N)C(=O)N[C@@H](CCCCN)C(=O)NC(CCCC)C(=O)N[C@@H](CCCCN)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-[2-[[(2S)-6-amino-2-(2-aminohexanoylamino)hexanoyl]amino]hexanoylamino]hexanoic acid?
The InChIKey is QOICQJBIVUKVMD-GUMHCPJTSA-N. The full InChI is InChI=1S/C24H48N6O5/c1-3-5-11-17(27)21(31)28-19(13-7-9-15-25)22(32)29-18(12-6-4-2)23(33)30-20(24(34)35)14-8-10-16-26/h17-20H,3-16,25-27H2,1-2H3,(H,28,31)(H,29,32)(H,30,33)(H,34,35)/t17?,18?,19-,20-/m0/s1.
What are the key properties of (2S)-6-amino-2-[2-[[(2S)-6-amino-2-(2-aminohexanoylamino)hexanoyl]amino]hexanoylamino]hexanoic acid?
(2S)-6-amino-2-[2-[[(2S)-6-amino-2-(2-aminohexanoylamino)hexanoyl]amino]hexanoylamino]hexanoic acid has a molecular weight of 500.69 g/mol, XLogP of 0.49, 21 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[2-[[(2S)-6-amino-2-(2-aminohexanoylamino)hexanoyl]amino]hexanoylamino]hexanoic acid is sourced from PubChem (CID 122177301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).