trans-(3R,4S)-3-(1-acetamido-2-oxo-2-piperidin-1-ylethyl)-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid

C16H27N5O4 — CID 5278609

IUPACtrans-(3R,4S)-3-(1-acetamido-2-oxo-2-piperidin-1-ylethyl)-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid
SMILESCC(=O)NC(C(=O)N1CCCCC1)[C@H]1CC(C(=O)O)C[C@@H]1N=C(N)N
InChIInChI=1S/C16H27N5O4/c1-9(22)19-13(14(23)21-5-3-2-4-6-21)11-7-10(15(24)25)8-12(11)20-16(17)18/h10-13H,2-8H2,1H3,(H,19,22)(H,24,25)(H4,17,18,20)/t10?,11-,12-,13?/m0/s1
InChIKeyKXLAIXDCJORWRT-ZFQMDJOTSA-N
MW353.42 g/mol
LogP-0.74
Rot. Bonds5

About trans-(3R,4S)-3-(1-acetamido-2-oxo-2-piperidin-1-ylethyl)-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid

trans-(3R,4S)-3-(1-acetamido-2-oxo-2-piperidin-1-ylethyl)-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid (PubChem CID 5278609) has the molecular formula C16H27N5O4 and a molecular weight of 353.42 g/mol. Its IUPAC name is trans-(3R,4S)-3-(1-acetamido-2-oxo-2-piperidin-1-ylethyl)-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(3R,4S)-3-(1-acetamido-2-oxo-2-piperidin-1-ylethyl)-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid
PubChem CID5278609
Molecular FormulaC16H27N5O4
Molecular Weight353.42 g/mol
Exact Mass353.21
IUPAC Nametrans-(3R,4S)-3-(1-acetamido-2-oxo-2-piperidin-1-ylethyl)-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid
SMILESCC(=O)NC(C(=O)N1CCCCC1)[C@H]1CC(C(=O)O)C[C@@H]1N=C(N)N
InChIInChI=1S/C16H27N5O4/c1-9(22)19-13(14(23)21-5-3-2-4-6-21)11-7-10(15(24)25)8-12(11)20-16(17)18/h10-13H,2-8H2,1H3,(H,19,22)(H,24,25)(H4,17,18,20)/t10?,11-,12-,13?/m0/s1
InChIKeyKXLAIXDCJORWRT-ZFQMDJOTSA-N
XLogP-0.74
TPSA151.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 5-0.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(3R,4S)-3-(1-acetamido-2-oxo-2-piperidin-1-ylethyl)-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid?
The IUPAC name of trans-(3R,4S)-3-(1-acetamido-2-oxo-2-piperidin-1-ylethyl)-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid (CID 5278609) is trans-(3R,4S)-3-(1-acetamido-2-oxo-2-piperidin-1-ylethyl)-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid.
What is the SMILES notation for trans-(3R,4S)-3-(1-acetamido-2-oxo-2-piperidin-1-ylethyl)-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid?
The canonical SMILES for trans-(3R,4S)-3-(1-acetamido-2-oxo-2-piperidin-1-ylethyl)-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid is CC(=O)NC(C(=O)N1CCCCC1)[C@H]1CC(C(=O)O)C[C@@H]1N=C(N)N.
What is the InChIKey of trans-(3R,4S)-3-(1-acetamido-2-oxo-2-piperidin-1-ylethyl)-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid?
The InChIKey is KXLAIXDCJORWRT-ZFQMDJOTSA-N. The full InChI is InChI=1S/C16H27N5O4/c1-9(22)19-13(14(23)21-5-3-2-4-6-21)11-7-10(15(24)25)8-12(11)20-16(17)18/h10-13H,2-8H2,1H3,(H,19,22)(H,24,25)(H4,17,18,20)/t10?,11-,12-,13?/m0/s1.
What are the key properties of trans-(3R,4S)-3-(1-acetamido-2-oxo-2-piperidin-1-ylethyl)-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid?
trans-(3R,4S)-3-(1-acetamido-2-oxo-2-piperidin-1-ylethyl)-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid has a molecular weight of 353.42 g/mol, XLogP of -0.74, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(3R,4S)-3-(1-acetamido-2-oxo-2-piperidin-1-ylethyl)-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 5278609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).