(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]hexanoic acid

C17H35N5O4S — CID 145457002

IUPAC(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]hexanoic acid
SMILESCSCC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C17H35N5O4S/c1-27-11-8-12(20)15(23)21-13(6-2-4-9-18)16(24)22-14(17(25)26)7-3-5-10-19/h12-14H,2-11,18-20H2,1H3,(H,21,23)(H,22,24)(H,25,26)/t12-,13-,14-/m0/s1
InChIKeyHAQLBBVZAGMESV-IHRRRGAJSA-N
MW405.57 g/mol
LogP-0.62
Rot. Bonds16

About (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]hexanoic acid

(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]hexanoic acid (PubChem CID 145457002) has the molecular formula C17H35N5O4S and a molecular weight of 405.57 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]hexanoic acid
PubChem CID145457002
Molecular FormulaC17H35N5O4S
Molecular Weight405.57 g/mol
Exact Mass405.24
IUPAC Name(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]hexanoic acid
SMILESCSCC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C17H35N5O4S/c1-27-11-8-12(20)15(23)21-13(6-2-4-9-18)16(24)22-14(17(25)26)7-3-5-10-19/h12-14H,2-11,18-20H2,1H3,(H,21,23)(H,22,24)(H,25,26)/t12-,13-,14-/m0/s1
InChIKeyHAQLBBVZAGMESV-IHRRRGAJSA-N
XLogP-0.62
TPSA173.56 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.57
LogP ≤ 5-0.62
H-Bond Donors ≤ 56
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-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]hexanoic acid (CID 145457002) is (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]hexanoic acid is CSCC[C@H](N)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-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]hexanoic acid?
The InChIKey is HAQLBBVZAGMESV-IHRRRGAJSA-N. The full InChI is InChI=1S/C17H35N5O4S/c1-27-11-8-12(20)15(23)21-13(6-2-4-9-18)16(24)22-14(17(25)26)7-3-5-10-19/h12-14H,2-11,18-20H2,1H3,(H,21,23)(H,22,24)(H,25,26)/t12-,13-,14-/m0/s1.
What are the key properties of (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]hexanoic acid?
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]hexanoic acid has a molecular weight of 405.57 g/mol, XLogP of -0.62, 16 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]hexanoic acid is sourced from PubChem (CID 145457002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).