3-[1-acetamido-2-oxo-2-(pentan-3-ylamino)ethyl]-4-(diaminomethylamino)cyclopentane-1-carboxylic acid

C16H31N5O4 — CID 21158358

IUPAC3-[1-acetamido-2-oxo-2-(pentan-3-ylamino)ethyl]-4-(diaminomethylamino)cyclopentane-1-carboxylic acid
SMILESCCC(CC)NC(=O)C(NC(C)=O)C1CC(C(=O)O)CC1NC(N)N
InChIInChI=1S/C16H31N5O4/c1-4-10(5-2)20-14(23)13(19-8(3)22)11-6-9(15(24)25)7-12(11)21-16(17)18/h9-13,16,21H,4-7,17-18H2,1-3H3,(H,19,22)(H,20,23)(H,24,25)
InChIKeyIRKJDJSDXQWDIC-UHFFFAOYSA-N
MW357.46 g/mol
LogP-0.93
Rot. Bonds9

About 3-[1-acetamido-2-oxo-2-(pentan-3-ylamino)ethyl]-4-(diaminomethylamino)cyclopentane-1-carboxylic acid

3-[1-acetamido-2-oxo-2-(pentan-3-ylamino)ethyl]-4-(diaminomethylamino)cyclopentane-1-carboxylic acid (PubChem CID 21158358) has the molecular formula C16H31N5O4 and a molecular weight of 357.46 g/mol. Its IUPAC name is 3-[1-acetamido-2-oxo-2-(pentan-3-ylamino)ethyl]-4-(diaminomethylamino)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name3-[1-acetamido-2-oxo-2-(pentan-3-ylamino)ethyl]-4-(diaminomethylamino)cyclopentane-1-carboxylic acid
PubChem CID21158358
Molecular FormulaC16H31N5O4
Molecular Weight357.46 g/mol
Exact Mass357.24
IUPAC Name3-[1-acetamido-2-oxo-2-(pentan-3-ylamino)ethyl]-4-(diaminomethylamino)cyclopentane-1-carboxylic acid
SMILESCCC(CC)NC(=O)C(NC(C)=O)C1CC(C(=O)O)CC1NC(N)N
InChIInChI=1S/C16H31N5O4/c1-4-10(5-2)20-14(23)13(19-8(3)22)11-6-9(15(24)25)7-12(11)21-16(17)18/h9-13,16,21H,4-7,17-18H2,1-3H3,(H,19,22)(H,20,23)(H,24,25)
InChIKeyIRKJDJSDXQWDIC-UHFFFAOYSA-N
XLogP-0.93
TPSA159.57 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.46
LogP ≤ 5-0.93
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-acetamido-2-oxo-2-(pentan-3-ylamino)ethyl]-4-(diaminomethylamino)cyclopentane-1-carboxylic acid?
The IUPAC name of 3-[1-acetamido-2-oxo-2-(pentan-3-ylamino)ethyl]-4-(diaminomethylamino)cyclopentane-1-carboxylic acid (CID 21158358) is 3-[1-acetamido-2-oxo-2-(pentan-3-ylamino)ethyl]-4-(diaminomethylamino)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 3-[1-acetamido-2-oxo-2-(pentan-3-ylamino)ethyl]-4-(diaminomethylamino)cyclopentane-1-carboxylic acid?
The canonical SMILES for 3-[1-acetamido-2-oxo-2-(pentan-3-ylamino)ethyl]-4-(diaminomethylamino)cyclopentane-1-carboxylic acid is CCC(CC)NC(=O)C(NC(C)=O)C1CC(C(=O)O)CC1NC(N)N.
What is the InChIKey of 3-[1-acetamido-2-oxo-2-(pentan-3-ylamino)ethyl]-4-(diaminomethylamino)cyclopentane-1-carboxylic acid?
The InChIKey is IRKJDJSDXQWDIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N5O4/c1-4-10(5-2)20-14(23)13(19-8(3)22)11-6-9(15(24)25)7-12(11)21-16(17)18/h9-13,16,21H,4-7,17-18H2,1-3H3,(H,19,22)(H,20,23)(H,24,25).
What are the key properties of 3-[1-acetamido-2-oxo-2-(pentan-3-ylamino)ethyl]-4-(diaminomethylamino)cyclopentane-1-carboxylic acid?
3-[1-acetamido-2-oxo-2-(pentan-3-ylamino)ethyl]-4-(diaminomethylamino)cyclopentane-1-carboxylic acid has a molecular weight of 357.46 g/mol, XLogP of -0.93, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-acetamido-2-oxo-2-(pentan-3-ylamino)ethyl]-4-(diaminomethylamino)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 21158358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).