cis-(3S,4S)-3-[1-acetamido-2-[ethyl(propyl)amino]-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid

C16H29N5O4 — CID 22084198

IUPACcis-(3S,4S)-3-[1-acetamido-2-[ethyl(propyl)amino]-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid
SMILESCCCN(CC)C(=O)C(NC(C)=O)[C@@H]1CC(C(=O)O)C[C@@H]1N=C(N)N
InChIInChI=1S/C16H29N5O4/c1-4-6-21(5-2)14(23)13(19-9(3)22)11-7-10(15(24)25)8-12(11)20-16(17)18/h10-13H,4-8H2,1-3H3,(H,19,22)(H,24,25)(H4,17,18,20)/t10?,11-,12+,13?/m1/s1
InChIKeyDNGIPKWDEHDELM-QBHFIFKDSA-N
MW355.44 g/mol
LogP-0.50
Rot. Bonds8

About cis-(3S,4S)-3-[1-acetamido-2-[ethyl(propyl)amino]-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid

cis-(3S,4S)-3-[1-acetamido-2-[ethyl(propyl)amino]-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid (PubChem CID 22084198) has the molecular formula C16H29N5O4 and a molecular weight of 355.44 g/mol. Its IUPAC name is cis-(3S,4S)-3-[1-acetamido-2-[ethyl(propyl)amino]-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(3S,4S)-3-[1-acetamido-2-[ethyl(propyl)amino]-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid
PubChem CID22084198
Molecular FormulaC16H29N5O4
Molecular Weight355.44 g/mol
Exact Mass355.22
IUPAC Namecis-(3S,4S)-3-[1-acetamido-2-[ethyl(propyl)amino]-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid
SMILESCCCN(CC)C(=O)C(NC(C)=O)[C@@H]1CC(C(=O)O)C[C@@H]1N=C(N)N
InChIInChI=1S/C16H29N5O4/c1-4-6-21(5-2)14(23)13(19-9(3)22)11-7-10(15(24)25)8-12(11)20-16(17)18/h10-13H,4-8H2,1-3H3,(H,19,22)(H,24,25)(H4,17,18,20)/t10?,11-,12+,13?/m1/s1
InChIKeyDNGIPKWDEHDELM-QBHFIFKDSA-N
XLogP-0.50
TPSA151.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 5-0.50
H-Bond Donors ≤ 54
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

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
trans-(3R,4S)-3-[1-acetamido-2-(butan-2-ylamino)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid
CID 5278585
(1R,3R,4R)-3-[(1S)-1-acetamidopentyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid
CID 15956568
trans-(3R,4S)-3-[1-acetamido-2-(azepan-1-yl)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid
CID 5278616
(1S,3R,4S)-3-[(1R)-1-acetamido-2-(diethylamino)-2-oxoethyl]-4-(diaminomethylideneamino)-1-hydroxycyclopentane-1-carboxylic acid
CID 11451168
trans-(3R,4S)-3-[1-acetamido-2-(2-methylpiperidin-1-yl)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid
CID 5278618
3-(diaminomethylideneamino)-4-[2-(diethylamino)-1-(methoxymethylideneamino)-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 22084249
methyl (1S)-3-[1-acetamido-2-(diethylamino)-2-oxoethyl]-4-(diaminomethylideneamino)-1-hydroxycyclopentane-1-carboxylate
CID 59897247
2-acetamido-2-[(1R,2S)-2-(diaminomethylideneamino)cyclopentyl]-N,N-dimethylacetamide
CID 153036166
3-(1-acetamido-2-ethylbutyl)-4-aminocyclopentane-1-carboxylic acid;hydrochloride
CID 70030931
3-[1-acetamido-2-[methyl(6-phenylhexyl)amino]-2-oxoethyl]-4-(diaminomethylamino)cyclopentane-1-carboxylic acid
CID 21158372

Frequently Asked Questions

What is the IUPAC name of cis-(3S,4S)-3-[1-acetamido-2-[ethyl(propyl)amino]-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(3S,4S)-3-[1-acetamido-2-[ethyl(propyl)amino]-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid (CID 22084198) is cis-(3S,4S)-3-[1-acetamido-2-[ethyl(propyl)amino]-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(3S,4S)-3-[1-acetamido-2-[ethyl(propyl)amino]-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(3S,4S)-3-[1-acetamido-2-[ethyl(propyl)amino]-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid is CCCN(CC)C(=O)C(NC(C)=O)[C@@H]1CC(C(=O)O)C[C@@H]1N=C(N)N.
What is the InChIKey of cis-(3S,4S)-3-[1-acetamido-2-[ethyl(propyl)amino]-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid?
The InChIKey is DNGIPKWDEHDELM-QBHFIFKDSA-N. The full InChI is InChI=1S/C16H29N5O4/c1-4-6-21(5-2)14(23)13(19-9(3)22)11-7-10(15(24)25)8-12(11)20-16(17)18/h10-13H,4-8H2,1-3H3,(H,19,22)(H,24,25)(H4,17,18,20)/t10?,11-,12+,13?/m1/s1.
What are the key properties of cis-(3S,4S)-3-[1-acetamido-2-[ethyl(propyl)amino]-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid?
cis-(3S,4S)-3-[1-acetamido-2-[ethyl(propyl)amino]-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid has a molecular weight of 355.44 g/mol, XLogP of -0.50, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(3S,4S)-3-[1-acetamido-2-[ethyl(propyl)amino]-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 22084198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).