(2S)-2-[(2-acetamidoacetyl)amino]-6-amino-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]hexanamide

C16H31N5O4 — CID 71369766

IUPAC(2S)-2-[(2-acetamidoacetyl)amino]-6-amino-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]hexanamide
SMILESCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIInChI=1S/C16H31N5O4/c1-10(2)8-13(15(18)24)21-16(25)12(6-4-5-7-17)20-14(23)9-19-11(3)22/h10,12-13H,4-9,17H2,1-3H3,(H2,18,24)(H,19,22)(H,20,23)(H,21,25)/t12-,13-/m0/s1
InChIKeyVYYWFDFUTHBYHU-STQMWFEESA-N
MW357.46 g/mol
LogP-1.25
Rot. Bonds12

About (2S)-2-[(2-acetamidoacetyl)amino]-6-amino-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]hexanamide

(2S)-2-[(2-acetamidoacetyl)amino]-6-amino-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]hexanamide (PubChem CID 71369766) has the molecular formula C16H31N5O4 and a molecular weight of 357.46 g/mol. Its IUPAC name is (2S)-2-[(2-acetamidoacetyl)amino]-6-amino-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]hexanamide.

Molecular Properties

Compound Name(2S)-2-[(2-acetamidoacetyl)amino]-6-amino-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]hexanamide
PubChem CID71369766
Molecular FormulaC16H31N5O4
Molecular Weight357.46 g/mol
Exact Mass357.24
IUPAC Name(2S)-2-[(2-acetamidoacetyl)amino]-6-amino-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]hexanamide
SMILESCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIInChI=1S/C16H31N5O4/c1-10(2)8-13(15(18)24)21-16(25)12(6-4-5-7-17)20-14(23)9-19-11(3)22/h10,12-13H,4-9,17H2,1-3H3,(H2,18,24)(H,19,22)(H,20,23)(H,21,25)/t12-,13-/m0/s1
InChIKeyVYYWFDFUTHBYHU-STQMWFEESA-N
XLogP-1.25
TPSA156.41 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 5-1.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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)-2-[(2-acetamidoacetyl)amino]-6-amino-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]hexanamide?
The IUPAC name of (2S)-2-[(2-acetamidoacetyl)amino]-6-amino-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]hexanamide (CID 71369766) is (2S)-2-[(2-acetamidoacetyl)amino]-6-amino-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]hexanamide.
What is the SMILES notation for (2S)-2-[(2-acetamidoacetyl)amino]-6-amino-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]hexanamide?
The canonical SMILES for (2S)-2-[(2-acetamidoacetyl)amino]-6-amino-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]hexanamide is CC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O.
What is the InChIKey of (2S)-2-[(2-acetamidoacetyl)amino]-6-amino-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]hexanamide?
The InChIKey is VYYWFDFUTHBYHU-STQMWFEESA-N. The full InChI is InChI=1S/C16H31N5O4/c1-10(2)8-13(15(18)24)21-16(25)12(6-4-5-7-17)20-14(23)9-19-11(3)22/h10,12-13H,4-9,17H2,1-3H3,(H2,18,24)(H,19,22)(H,20,23)(H,21,25)/t12-,13-/m0/s1.
What are the key properties of (2S)-2-[(2-acetamidoacetyl)amino]-6-amino-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]hexanamide?
(2S)-2-[(2-acetamidoacetyl)amino]-6-amino-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]hexanamide has a molecular weight of 357.46 g/mol, XLogP of -1.25, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-acetamidoacetyl)amino]-6-amino-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]hexanamide is sourced from PubChem (CID 71369766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).