trans-(3R,4S)-3-[1-acetamido-2-(butan-2-ylamino)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid

C15H27N5O4 — CID 5278585

IUPACtrans-(3R,4S)-3-[1-acetamido-2-(butan-2-ylamino)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid
SMILESCCC(C)NC(=O)C(NC(C)=O)[C@H]1CC(C(=O)O)C[C@@H]1N=C(N)N
InChIInChI=1S/C15H27N5O4/c1-4-7(2)18-13(22)12(19-8(3)21)10-5-9(14(23)24)6-11(10)20-15(16)17/h7,9-12H,4-6H2,1-3H3,(H,18,22)(H,19,21)(H,23,24)(H4,16,17,20)/t7?,9?,10-,11-,12?/m0/s1
InChIKeyIZTLSDCUYAZFJH-YESITCRYSA-N
MW341.41 g/mol
LogP-0.84
Rot. Bonds7

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

trans-(3R,4S)-3-[1-acetamido-2-(butan-2-ylamino)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid (PubChem CID 5278585) 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-(butan-2-ylamino)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(3R,4S)-3-[1-acetamido-2-(butan-2-ylamino)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid
PubChem CID5278585
Molecular FormulaC15H27N5O4
Molecular Weight341.41 g/mol
Exact Mass341.21
IUPAC Nametrans-(3R,4S)-3-[1-acetamido-2-(butan-2-ylamino)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid
SMILESCCC(C)NC(=O)C(NC(C)=O)[C@H]1CC(C(=O)O)C[C@@H]1N=C(N)N
InChIInChI=1S/C15H27N5O4/c1-4-7(2)18-13(22)12(19-8(3)21)10-5-9(14(23)24)6-11(10)20-15(16)17/h7,9-12H,4-6H2,1-3H3,(H,18,22)(H,19,21)(H,23,24)(H4,16,17,20)/t7?,9?,10-,11-,12?/m0/s1
InChIKeyIZTLSDCUYAZFJH-YESITCRYSA-N
XLogP-0.84
TPSA159.90 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 5-0.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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

cis-(3S,4S)-3-[1-acetamido-2-[ethyl(propyl)amino]-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid
CID 22084198
trans-(3R,4S)-3-[1-acetamido-2-(azepan-1-yl)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid
CID 5278616
trans-(3R,4S)-3-[1-acetamido-2-(2-methylpiperidin-1-yl)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid
CID 5278618
(1R,3R,4R)-3-[(1S)-1-acetamidopentyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid
CID 15956568
3-[1-acetamido-2-[methyl(nonadecyl)amino]-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid
CID 22084246
trans-(3R,4S)-3-[1-acetamido-2-[methyl(nonadecyl)amino]-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid
CID 59897215
3-(1-acetamido-2-ethylbutyl)-4-aminocyclopentane-1-carboxylic acid;hydrochloride
CID 70030931
(3R)-3-(1-acetamido-2-ethylbutyl)-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid
CID 129317861
(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
(1S,3R,4S)-3-[(1R)-1-acetamido-2-(diethylamino)-2-oxoethyl]-4-(diaminomethylideneamino)-1-hydroxycyclopentane-1-carboxylic acid
CID 11451168
(1S,2S,3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid;trihydrate
CID 11954371

Frequently Asked Questions

What is the IUPAC name of trans-(3R,4S)-3-[1-acetamido-2-(butan-2-ylamino)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid?
The IUPAC name of trans-(3R,4S)-3-[1-acetamido-2-(butan-2-ylamino)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid (CID 5278585) is trans-(3R,4S)-3-[1-acetamido-2-(butan-2-ylamino)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid.
What is the SMILES notation for trans-(3R,4S)-3-[1-acetamido-2-(butan-2-ylamino)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid?
The canonical SMILES for trans-(3R,4S)-3-[1-acetamido-2-(butan-2-ylamino)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid is CCC(C)NC(=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-(butan-2-ylamino)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid?
The InChIKey is IZTLSDCUYAZFJH-YESITCRYSA-N. The full InChI is InChI=1S/C15H27N5O4/c1-4-7(2)18-13(22)12(19-8(3)21)10-5-9(14(23)24)6-11(10)20-15(16)17/h7,9-12H,4-6H2,1-3H3,(H,18,22)(H,19,21)(H,23,24)(H4,16,17,20)/t7?,9?,10-,11-,12?/m0/s1.
What are the key properties of trans-(3R,4S)-3-[1-acetamido-2-(butan-2-ylamino)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid?
trans-(3R,4S)-3-[1-acetamido-2-(butan-2-ylamino)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid has a molecular weight of 341.41 g/mol, XLogP of -0.84, 7 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(3R,4S)-3-[1-acetamido-2-(butan-2-ylamino)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 5278585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).