trans-(3R,4S)-3-[1-acetamido-2-[methyl(propyl)amino]-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid

C15H27N5O4 — CID 5278595

IUPACtrans-(3R,4S)-3-[1-acetamido-2-[methyl(propyl)amino]-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid
SMILESCCCN(C)C(=O)C(NC(C)=O)[C@H]1CC(C(=O)O)C[C@@H]1N=C(N)N
InChIInChI=1S/C15H27N5O4/c1-4-5-20(3)13(22)12(18-8(2)21)10-6-9(14(23)24)7-11(10)19-15(16)17/h9-12H,4-7H2,1-3H3,(H,18,21)(H,23,24)(H4,16,17,19)/t9?,10-,11-,12?/m0/s1
InChIKeyVEEJNUWEPJMSAO-YECOWLKZSA-N
MW341.41 g/mol
LogP-0.89
Rot. Bonds7

About trans-(3R,4S)-3-[1-acetamido-2-[methyl(propyl)amino]-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid

trans-(3R,4S)-3-[1-acetamido-2-[methyl(propyl)amino]-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid (PubChem CID 5278595) has the molecular formula C15H27N5O4 and a molecular weight of 341.41 g/mol. Its IUPAC name is trans-(3R,4S)-3-[1-acetamido-2-[methyl(propyl)amino]-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(3R,4S)-3-[1-acetamido-2-[methyl(propyl)amino]-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid
PubChem CID5278595
Molecular FormulaC15H27N5O4
Molecular Weight341.41 g/mol
Exact Mass341.21
IUPAC Nametrans-(3R,4S)-3-[1-acetamido-2-[methyl(propyl)amino]-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid
SMILESCCCN(C)C(=O)C(NC(C)=O)[C@H]1CC(C(=O)O)C[C@@H]1N=C(N)N
InChIInChI=1S/C15H27N5O4/c1-4-5-20(3)13(22)12(18-8(2)21)10-6-9(14(23)24)7-11(10)19-15(16)17/h9-12H,4-7H2,1-3H3,(H,18,21)(H,23,24)(H4,16,17,19)/t9?,10-,11-,12?/m0/s1
InChIKeyVEEJNUWEPJMSAO-YECOWLKZSA-N
XLogP-0.89
TPSA151.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 5-0.89
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'}

Analyze trans-(3R,4S)-3-[1-acetamido-2-[methyl(propyl)amino]-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of trans-(3R,4S)-3-[1-acetamido-2-[methyl(propyl)amino]-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid?
The IUPAC name of trans-(3R,4S)-3-[1-acetamido-2-[methyl(propyl)amino]-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid (CID 5278595) is trans-(3R,4S)-3-[1-acetamido-2-[methyl(propyl)amino]-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid.
What is the SMILES notation for trans-(3R,4S)-3-[1-acetamido-2-[methyl(propyl)amino]-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid?
The canonical SMILES for trans-(3R,4S)-3-[1-acetamido-2-[methyl(propyl)amino]-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid is CCCN(C)C(=O)C(NC(C)=O)[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-[methyl(propyl)amino]-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid?
The InChIKey is VEEJNUWEPJMSAO-YECOWLKZSA-N. The full InChI is InChI=1S/C15H27N5O4/c1-4-5-20(3)13(22)12(18-8(2)21)10-6-9(14(23)24)7-11(10)19-15(16)17/h9-12H,4-7H2,1-3H3,(H,18,21)(H,23,24)(H4,16,17,19)/t9?,10-,11-,12?/m0/s1.
What are the key properties of trans-(3R,4S)-3-[1-acetamido-2-[methyl(propyl)amino]-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid?
trans-(3R,4S)-3-[1-acetamido-2-[methyl(propyl)amino]-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid has a molecular weight of 341.41 g/mol, XLogP of -0.89, 7 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-[methyl(propyl)amino]-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 5278595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).