(2R)-5-amino-2-[(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)amino]-5-oxopentanoic acid

C12H20N4O5 — CID 107831186

IUPAC(2R)-5-amino-2-[(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)amino]-5-oxopentanoic acid
SMILESCN1CCCN(C(=O)N[C@H](CCC(N)=O)C(=O)O)CC1=O
InChIInChI=1S/C12H20N4O5/c1-15-5-2-6-16(7-10(15)18)12(21)14-8(11(19)20)3-4-9(13)17/h8H,2-7H2,1H3,(H2,13,17)(H,14,21)(H,19,20)/t8-/m1/s1
InChIKeyIRKCCAZYFTTYGT-MRVPVSSYSA-N
MW300.32 g/mol
LogP-1.42
Rot. Bonds5

About (2R)-5-amino-2-[(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)amino]-5-oxopentanoic acid

(2R)-5-amino-2-[(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)amino]-5-oxopentanoic acid (PubChem CID 107831186) has the molecular formula C12H20N4O5 and a molecular weight of 300.32 g/mol. Its IUPAC name is (2R)-5-amino-2-[(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2R)-5-amino-2-[(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)amino]-5-oxopentanoic acid
PubChem CID107831186
Molecular FormulaC12H20N4O5
Molecular Weight300.32 g/mol
Exact Mass300.14
IUPAC Name(2R)-5-amino-2-[(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)amino]-5-oxopentanoic acid
SMILESCN1CCCN(C(=O)N[C@H](CCC(N)=O)C(=O)O)CC1=O
InChIInChI=1S/C12H20N4O5/c1-15-5-2-6-16(7-10(15)18)12(21)14-8(11(19)20)3-4-9(13)17/h8H,2-7H2,1H3,(H2,13,17)(H,14,21)(H,19,20)/t8-/m1/s1
InChIKeyIRKCCAZYFTTYGT-MRVPVSSYSA-N
XLogP-1.42
TPSA133.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 5-1.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-5-amino-2-[(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)amino]-5-oxopentanoic acid?
The IUPAC name of (2R)-5-amino-2-[(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)amino]-5-oxopentanoic acid (CID 107831186) is (2R)-5-amino-2-[(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)amino]-5-oxopentanoic acid.
What is the SMILES notation for (2R)-5-amino-2-[(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)amino]-5-oxopentanoic acid?
The canonical SMILES for (2R)-5-amino-2-[(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)amino]-5-oxopentanoic acid is CN1CCCN(C(=O)N[C@H](CCC(N)=O)C(=O)O)CC1=O.
What is the InChIKey of (2R)-5-amino-2-[(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)amino]-5-oxopentanoic acid?
The InChIKey is IRKCCAZYFTTYGT-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H20N4O5/c1-15-5-2-6-16(7-10(15)18)12(21)14-8(11(19)20)3-4-9(13)17/h8H,2-7H2,1H3,(H2,13,17)(H,14,21)(H,19,20)/t8-/m1/s1.
What are the key properties of (2R)-5-amino-2-[(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)amino]-5-oxopentanoic acid?
(2R)-5-amino-2-[(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)amino]-5-oxopentanoic acid has a molecular weight of 300.32 g/mol, XLogP of -1.42, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-amino-2-[(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 107831186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).