ethyl (1S,2S,3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylate

C17H32N4O4 — CID 165178809

IUPACethyl (1S,2S,3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@H](N=C(N)N)[C@H]([C@@H](NC(C)=O)C(CC)CC)[C@@H]1O
InChIInChI=1S/C17H32N4O4/c1-5-10(6-2)14(20-9(4)22)13-12(21-17(18)19)8-11(15(13)23)16(24)25-7-3/h10-15,23H,5-8H2,1-4H3,(H,20,22)(H4,18,19,21)/t11-,12+,13+,14-,15+/m0/s1
InChIKeyLJGDGUBHGKUDSL-VYDRJRHOSA-N
MW356.47 g/mol
LogP0.13
Rot. Bonds8

About ethyl (1S,2S,3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylate

ethyl (1S,2S,3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylate (PubChem CID 165178809) has the molecular formula C17H32N4O4 and a molecular weight of 356.47 g/mol. Its IUPAC name is ethyl (1S,2S,3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2S,3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylate
PubChem CID165178809
Molecular FormulaC17H32N4O4
Molecular Weight356.47 g/mol
Exact Mass356.24
IUPAC Nameethyl (1S,2S,3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@H](N=C(N)N)[C@H]([C@@H](NC(C)=O)C(CC)CC)[C@@H]1O
InChIInChI=1S/C17H32N4O4/c1-5-10(6-2)14(20-9(4)22)13-12(21-17(18)19)8-11(15(13)23)16(24)25-7-3/h10-15,23H,5-8H2,1-4H3,(H,20,22)(H4,18,19,21)/t11-,12+,13+,14-,15+/m0/s1
InChIKeyLJGDGUBHGKUDSL-VYDRJRHOSA-N
XLogP0.13
TPSA140.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 50.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (1S,2S,3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylate 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 ethyl (1S,2S,3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylate?
The IUPAC name of ethyl (1S,2S,3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylate (CID 165178809) is ethyl (1S,2S,3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylate.
What is the SMILES notation for ethyl (1S,2S,3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylate?
The canonical SMILES for ethyl (1S,2S,3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylate is CCOC(=O)[C@H]1C[C@@H](N=C(N)N)[C@H]([C@@H](NC(C)=O)C(CC)CC)[C@@H]1O.
What is the InChIKey of ethyl (1S,2S,3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylate?
The InChIKey is LJGDGUBHGKUDSL-VYDRJRHOSA-N. The full InChI is InChI=1S/C17H32N4O4/c1-5-10(6-2)14(20-9(4)22)13-12(21-17(18)19)8-11(15(13)23)16(24)25-7-3/h10-15,23H,5-8H2,1-4H3,(H,20,22)(H4,18,19,21)/t11-,12+,13+,14-,15+/m0/s1.
What are the key properties of ethyl (1S,2S,3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylate?
ethyl (1S,2S,3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylate has a molecular weight of 356.47 g/mol, XLogP of 0.13, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2S,3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylate is sourced from PubChem (CID 165178809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).