propan-2-yl (1S,2S,3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylate;hydrochloride

C18H35ClN4O4 — CID 165178810

IUPACpropan-2-yl (1S,2S,3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylate;hydrochloride
SMILESCCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](O)[C@@H](C(=O)OC(C)C)C[C@H]1N=C(N)N.Cl
InChIInChI=1S/C18H34N4O4.ClH/c1-6-11(7-2)15(21-10(5)23)14-13(22-18(19)20)8-12(16(14)24)17(25)26-9(3)4;/h9,11-16,24H,6-8H2,1-5H3,(H,21,23)(H4,19,20,22);1H/t12-,13+,14+,15-,16+;/m0./s1
InChIKeyFARSUNOZCBJZAO-UIDTYADTSA-N
MW406.96 g/mol
LogP0.94
Rot. Bonds8

About propan-2-yl (1S,2S,3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylate;hydrochloride

propan-2-yl (1S,2S,3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylate;hydrochloride (PubChem CID 165178810) has the molecular formula C18H35ClN4O4 and a molecular weight of 406.96 g/mol. Its IUPAC name is propan-2-yl (1S,2S,3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylate;hydrochloride.

Molecular Properties

Compound Namepropan-2-yl (1S,2S,3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylate;hydrochloride
PubChem CID165178810
Molecular FormulaC18H35ClN4O4
Molecular Weight406.96 g/mol
Exact Mass406.23
IUPAC Namepropan-2-yl (1S,2S,3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylate;hydrochloride
SMILESCCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](O)[C@@H](C(=O)OC(C)C)C[C@H]1N=C(N)N.Cl
InChIInChI=1S/C18H34N4O4.ClH/c1-6-11(7-2)15(21-10(5)23)14-13(22-18(19)20)8-12(16(14)24)17(25)26-9(3)4;/h9,11-16,24H,6-8H2,1-5H3,(H,21,23)(H4,19,20,22);1H/t12-,13+,14+,15-,16+;/m0./s1
InChIKeyFARSUNOZCBJZAO-UIDTYADTSA-N
XLogP0.94
TPSA140.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.96
LogP ≤ 50.94
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'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (1S,2S,3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylate;hydrochloride?
The IUPAC name of propan-2-yl (1S,2S,3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylate;hydrochloride (CID 165178810) is propan-2-yl (1S,2S,3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylate;hydrochloride.
What is the SMILES notation for propan-2-yl (1S,2S,3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylate;hydrochloride?
The canonical SMILES for propan-2-yl (1S,2S,3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylate;hydrochloride is CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](O)[C@@H](C(=O)OC(C)C)C[C@H]1N=C(N)N.Cl.
What is the InChIKey of propan-2-yl (1S,2S,3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylate;hydrochloride?
The InChIKey is FARSUNOZCBJZAO-UIDTYADTSA-N. The full InChI is InChI=1S/C18H34N4O4.ClH/c1-6-11(7-2)15(21-10(5)23)14-13(22-18(19)20)8-12(16(14)24)17(25)26-9(3)4;/h9,11-16,24H,6-8H2,1-5H3,(H,21,23)(H4,19,20,22);1H/t12-,13+,14+,15-,16+;/m0./s1.
What are the key properties of propan-2-yl (1S,2S,3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylate;hydrochloride?
propan-2-yl (1S,2S,3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylate;hydrochloride has a molecular weight of 406.96 g/mol, XLogP of 0.94, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (1S,2S,3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylate;hydrochloride is sourced from PubChem (CID 165178810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).