(1S,2S,3S,4R)-3-[(3S)-6-amino-4-ethyl-2-oxohexan-3-yl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid

C15H28N4O4 — CID 174580183

IUPAC(1S,2S,3S,4R)-3-[(3S)-6-amino-4-ethyl-2-oxohexan-3-yl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid
SMILESCCC(CCN)[C@H](C(C)=O)[C@@H]1[C@H](O)[C@@H](C(=O)O)C[C@H]1N=C(N)N
InChIInChI=1S/C15H28N4O4/c1-3-8(4-5-16)11(7(2)20)12-10(19-15(17)18)6-9(13(12)21)14(22)23/h8-13,21H,3-6,16H2,1-2H3,(H,22,23)(H4,17,18,19)/t8?,9-,10+,11-,12+,13+/m0/s1
InChIKeyMWLUAZYCWJLFQI-UTCMLXETSA-N
MW328.41 g/mol
LogP-0.71
Rot. Bonds8

About (1S,2S,3S,4R)-3-[(3S)-6-amino-4-ethyl-2-oxohexan-3-yl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid

(1S,2S,3S,4R)-3-[(3S)-6-amino-4-ethyl-2-oxohexan-3-yl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid (PubChem CID 174580183) has the molecular formula C15H28N4O4 and a molecular weight of 328.41 g/mol. Its IUPAC name is (1S,2S,3S,4R)-3-[(3S)-6-amino-4-ethyl-2-oxohexan-3-yl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,3S,4R)-3-[(3S)-6-amino-4-ethyl-2-oxohexan-3-yl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid
PubChem CID174580183
Molecular FormulaC15H28N4O4
Molecular Weight328.41 g/mol
Exact Mass328.21
IUPAC Name(1S,2S,3S,4R)-3-[(3S)-6-amino-4-ethyl-2-oxohexan-3-yl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid
SMILESCCC(CCN)[C@H](C(C)=O)[C@@H]1[C@H](O)[C@@H](C(=O)O)C[C@H]1N=C(N)N
InChIInChI=1S/C15H28N4O4/c1-3-8(4-5-16)11(7(2)20)12-10(19-15(17)18)6-9(13(12)21)14(22)23/h8-13,21H,3-6,16H2,1-2H3,(H,22,23)(H4,17,18,19)/t8?,9-,10+,11-,12+,13+/m0/s1
InChIKeyMWLUAZYCWJLFQI-UTCMLXETSA-N
XLogP-0.71
TPSA165.02 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 5-0.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2S,3S,4R)-3-[(3S)-6-amino-4-ethyl-2-oxohexan-3-yl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-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

Related Compounds

(1S,2S,3S,4R)-3-[(1S)-1-amino-2-ethylbutyl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid
CID 24876038
(1R,2R,3R,4S)-3-(1-acetamido-2-ethylbutyl)-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid
CID 15954391
cis-(3S,4R)-3-(1-acetamido-2-ethylbutyl)-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid
CID 56603762
(3R)-3-(1-acetamido-2-ethylbutyl)-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid
CID 129317861
(1S,2S,3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid;trihydrate
CID 11954371
(1S,2S,3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid;2-aminoacetic acid
CID 24875852
4-(diaminomethylideneamino)-2-hydroxy-3-methylcyclopentane-1-carboxylic acid
CID 123669819
(1S,2S,3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid;2-amino-3-(4-hydroxyphenyl)propanoic acid
CID 24876130
methyl (1S,2S,3S,4R)-3-[(1R)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylate
CID 73012103
ethyl (1S,2S,3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylate
CID 165178809
(1S,2S,3S,4R)-3-[(1R)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-(ethylcarbamoyloxy)cyclopentane-1-carboxylic acid
CID 160633337
propan-2-yl (1S,2S,3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylate;hydrochloride
CID 165178810

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4R)-3-[(3S)-6-amino-4-ethyl-2-oxohexan-3-yl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid?
The IUPAC name of (1S,2S,3S,4R)-3-[(3S)-6-amino-4-ethyl-2-oxohexan-3-yl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid (CID 174580183) is (1S,2S,3S,4R)-3-[(3S)-6-amino-4-ethyl-2-oxohexan-3-yl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid.
What is the SMILES notation for (1S,2S,3S,4R)-3-[(3S)-6-amino-4-ethyl-2-oxohexan-3-yl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid?
The canonical SMILES for (1S,2S,3S,4R)-3-[(3S)-6-amino-4-ethyl-2-oxohexan-3-yl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid is CCC(CCN)[C@H](C(C)=O)[C@@H]1[C@H](O)[C@@H](C(=O)O)C[C@H]1N=C(N)N.
What is the InChIKey of (1S,2S,3S,4R)-3-[(3S)-6-amino-4-ethyl-2-oxohexan-3-yl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid?
The InChIKey is MWLUAZYCWJLFQI-UTCMLXETSA-N. The full InChI is InChI=1S/C15H28N4O4/c1-3-8(4-5-16)11(7(2)20)12-10(19-15(17)18)6-9(13(12)21)14(22)23/h8-13,21H,3-6,16H2,1-2H3,(H,22,23)(H4,17,18,19)/t8?,9-,10+,11-,12+,13+/m0/s1.
What are the key properties of (1S,2S,3S,4R)-3-[(3S)-6-amino-4-ethyl-2-oxohexan-3-yl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid?
(1S,2S,3S,4R)-3-[(3S)-6-amino-4-ethyl-2-oxohexan-3-yl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid has a molecular weight of 328.41 g/mol, XLogP of -0.71, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4R)-3-[(3S)-6-amino-4-ethyl-2-oxohexan-3-yl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid is sourced from PubChem (CID 174580183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).