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

C18H31N5O4 — CID 5329066

IUPACtrans-(3R,4S)-3-[1-acetamido-2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid
SMILESCCC1CCCCN1C(=O)C(NC(C)=O)[C@H]1CC(C(=O)O)C[C@@H]1N=C(N)N
InChIInChI=1S/C18H31N5O4/c1-3-12-6-4-5-7-23(12)16(25)15(21-10(2)24)13-8-11(17(26)27)9-14(13)22-18(19)20/h11-15H,3-9H2,1-2H3,(H,21,24)(H,26,27)(H4,19,20,22)/t11?,12?,13-,14-,15?/m0/s1
InChIKeyUQZKUCCETSAJQQ-SNCKBNSDSA-N
MW381.48 g/mol
LogP0.04
Rot. Bonds6

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

trans-(3R,4S)-3-[1-acetamido-2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid (PubChem CID 5329066) has the molecular formula C18H31N5O4 and a molecular weight of 381.48 g/mol. Its IUPAC name is trans-(3R,4S)-3-[1-acetamido-2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(3R,4S)-3-[1-acetamido-2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid
PubChem CID5329066
Molecular FormulaC18H31N5O4
Molecular Weight381.48 g/mol
Exact Mass381.24
IUPAC Nametrans-(3R,4S)-3-[1-acetamido-2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid
SMILESCCC1CCCCN1C(=O)C(NC(C)=O)[C@H]1CC(C(=O)O)C[C@@H]1N=C(N)N
InChIInChI=1S/C18H31N5O4/c1-3-12-6-4-5-7-23(12)16(25)15(21-10(2)24)13-8-11(17(26)27)9-14(13)22-18(19)20/h11-15H,3-9H2,1-2H3,(H,21,24)(H,26,27)(H4,19,20,22)/t11?,12?,13-,14-,15?/m0/s1
InChIKeyUQZKUCCETSAJQQ-SNCKBNSDSA-N
XLogP0.04
TPSA151.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 50.04
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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Frequently Asked Questions

What is the IUPAC name of trans-(3R,4S)-3-[1-acetamido-2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid?
The IUPAC name of trans-(3R,4S)-3-[1-acetamido-2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid (CID 5329066) is trans-(3R,4S)-3-[1-acetamido-2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid.
What is the SMILES notation for trans-(3R,4S)-3-[1-acetamido-2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid?
The canonical SMILES for trans-(3R,4S)-3-[1-acetamido-2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid is CCC1CCCCN1C(=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-(2-ethylpiperidin-1-yl)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid?
The InChIKey is UQZKUCCETSAJQQ-SNCKBNSDSA-N. The full InChI is InChI=1S/C18H31N5O4/c1-3-12-6-4-5-7-23(12)16(25)15(21-10(2)24)13-8-11(17(26)27)9-14(13)22-18(19)20/h11-15H,3-9H2,1-2H3,(H,21,24)(H,26,27)(H4,19,20,22)/t11?,12?,13-,14-,15?/m0/s1.
What are the key properties of trans-(3R,4S)-3-[1-acetamido-2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid?
trans-(3R,4S)-3-[1-acetamido-2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid has a molecular weight of 381.48 g/mol, XLogP of 0.04, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(3R,4S)-3-[1-acetamido-2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 5329066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).