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

C16H30N4O4 — CID 73012103

IUPACmethyl (1S,2S,3S,4R)-3-[(1R)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylate
SMILESCCC(CC)[C@@H](NC(C)=O)[C@@H]1[C@H](O)[C@@H](C(=O)OC)C[C@H]1N=C(N)N
InChIInChI=1S/C16H30N4O4/c1-5-9(6-2)13(19-8(3)21)12-11(20-16(17)18)7-10(14(12)22)15(23)24-4/h9-14,22H,5-7H2,1-4H3,(H,19,21)(H4,17,18,20)/t10-,11+,12+,13+,14+/m0/s1
InChIKeyUCEWLPUPWASTTL-RYMFRWLXSA-N
MW342.44 g/mol
LogP-0.26
Rot. Bonds7

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

methyl (1S,2S,3S,4R)-3-[(1R)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylate (PubChem CID 73012103) has the molecular formula C16H30N4O4 and a molecular weight of 342.44 g/mol. Its IUPAC name is methyl (1S,2S,3S,4R)-3-[(1R)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,3S,4R)-3-[(1R)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylate
PubChem CID73012103
Molecular FormulaC16H30N4O4
Molecular Weight342.44 g/mol
Exact Mass342.23
IUPAC Namemethyl (1S,2S,3S,4R)-3-[(1R)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylate
SMILESCCC(CC)[C@@H](NC(C)=O)[C@@H]1[C@H](O)[C@@H](C(=O)OC)C[C@H]1N=C(N)N
InChIInChI=1S/C16H30N4O4/c1-5-9(6-2)13(19-8(3)21)12-11(20-16(17)18)7-10(14(12)22)15(23)24-4/h9-14,22H,5-7H2,1-4H3,(H,19,21)(H4,17,18,20)/t10-,11+,12+,13+,14+/m0/s1
InChIKeyUCEWLPUPWASTTL-RYMFRWLXSA-N
XLogP-0.26
TPSA140.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 5-0.26
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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Related Compounds

Peramivir
CID 154234
(1R,3R,4R)-3-[(1S)-1-acetamido-2-ethyl-butyl]-4-guanidino-cyclopentanecarboxylic acid
CID 490519
(3R,4R)-3-(1-acetamidopentyl)-4-guanidino-cyclopentanecarboxylic acid
CID 506139
Peramivir trihydrate
CID 11954371
(1R,3R,4R)-3-[(1S)-1-acetamidopentyl]-4-guanidino-cyclopentanecarboxylic acid
CID 490516
(1S,3R,4R)-3-[(1S)-1-acetamidopentyl]-4-guanidino-cyclopentanecarboxylic acid
CID 490517
(3R,4R)-3-carbamimidamido-4-[(1S)-1-acetamidopentyl]cyclopentane-1-carboxylic acid
CID 5329178
(1S,2S,3S,4R)-4-(diaminomethylideneamino)-3-[2-ethyl-1-(prop-1-en-2-ylamino)butyl]-2-hydroxycyclopentane-1-carboxylic acid
CID 10336515
(1S,2S,3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-2-(3-aminopropylcarbamoyloxy)-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid;2,2,2-trifluoroacetic acid
CID 145988356
(1S,2S,3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-(3-hydroxypropylcarbamoyloxy)cyclopentane-1-carboxylic acid
CID 145989983
3-(1-Acetamido-2-ethylbutyl)-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid
CID 500457
3-(1-Acetamido-2-propyl-pentyl)-4-guanidino-cyclopentanecarboxylic acid
CID 500459

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,3S,4R)-3-[(1R)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylate?
The IUPAC name of methyl (1S,2S,3S,4R)-3-[(1R)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylate (CID 73012103) is methyl (1S,2S,3S,4R)-3-[(1R)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylate.
What is the SMILES notation for methyl (1S,2S,3S,4R)-3-[(1R)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylate?
The canonical SMILES for methyl (1S,2S,3S,4R)-3-[(1R)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylate is CCC(CC)[C@@H](NC(C)=O)[C@@H]1[C@H](O)[C@@H](C(=O)OC)C[C@H]1N=C(N)N.
What is the InChIKey of methyl (1S,2S,3S,4R)-3-[(1R)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylate?
The InChIKey is UCEWLPUPWASTTL-RYMFRWLXSA-N. The full InChI is InChI=1S/C16H30N4O4/c1-5-9(6-2)13(19-8(3)21)12-11(20-16(17)18)7-10(14(12)22)15(23)24-4/h9-14,22H,5-7H2,1-4H3,(H,19,21)(H4,17,18,20)/t10-,11+,12+,13+,14+/m0/s1.
What are the key properties of methyl (1S,2S,3S,4R)-3-[(1R)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylate?
methyl (1S,2S,3S,4R)-3-[(1R)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylate has a molecular weight of 342.44 g/mol, XLogP of -0.26, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,3S,4R)-3-[(1R)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylate is sourced from PubChem (CID 73012103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).