trans-(3R,4S)-3-[1-acetamido-2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid

C18H31N5O4 — CID 5278613

IUPACtrans-(3R,4S)-3-[1-acetamido-2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid
SMILESCC(=O)NC(C(=O)N1CC(C)CC(C)C1)[C@H]1CC(C(=O)O)C[C@@H]1N=C(N)N
InChIInChI=1S/C18H31N5O4/c1-9-4-10(2)8-23(7-9)16(25)15(21-11(3)24)13-5-12(17(26)27)6-14(13)22-18(19)20/h9-10,12-15H,4-8H2,1-3H3,(H,21,24)(H,26,27)(H4,19,20,22)/t9?,10?,12?,13-,14-,15?/m0/s1
InChIKeyGZZBJWHDLIXNQW-WJJYOEJTSA-N
MW381.48 g/mol
LogP-0.25
Rot. Bonds5

About trans-(3R,4S)-3-[1-acetamido-2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid

trans-(3R,4S)-3-[1-acetamido-2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid (PubChem CID 5278613) 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-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(3R,4S)-3-[1-acetamido-2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid
PubChem CID5278613
Molecular FormulaC18H31N5O4
Molecular Weight381.48 g/mol
Exact Mass381.24
IUPAC Nametrans-(3R,4S)-3-[1-acetamido-2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid
SMILESCC(=O)NC(C(=O)N1CC(C)CC(C)C1)[C@H]1CC(C(=O)O)C[C@@H]1N=C(N)N
InChIInChI=1S/C18H31N5O4/c1-9-4-10(2)8-23(7-9)16(25)15(21-11(3)24)13-5-12(17(26)27)6-14(13)22-18(19)20/h9-10,12-15H,4-8H2,1-3H3,(H,21,24)(H,26,27)(H4,19,20,22)/t9?,10?,12?,13-,14-,15?/m0/s1
InChIKeyGZZBJWHDLIXNQW-WJJYOEJTSA-N
XLogP-0.25
TPSA151.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 5-0.25
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-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid?
The IUPAC name of trans-(3R,4S)-3-[1-acetamido-2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid (CID 5278613) is trans-(3R,4S)-3-[1-acetamido-2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid.
What is the SMILES notation for trans-(3R,4S)-3-[1-acetamido-2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid?
The canonical SMILES for trans-(3R,4S)-3-[1-acetamido-2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid is CC(=O)NC(C(=O)N1CC(C)CC(C)C1)[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-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid?
The InChIKey is GZZBJWHDLIXNQW-WJJYOEJTSA-N. The full InChI is InChI=1S/C18H31N5O4/c1-9-4-10(2)8-23(7-9)16(25)15(21-11(3)24)13-5-12(17(26)27)6-14(13)22-18(19)20/h9-10,12-15H,4-8H2,1-3H3,(H,21,24)(H,26,27)(H4,19,20,22)/t9?,10?,12?,13-,14-,15?/m0/s1.
What are the key properties of trans-(3R,4S)-3-[1-acetamido-2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid?
trans-(3R,4S)-3-[1-acetamido-2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid has a molecular weight of 381.48 g/mol, XLogP of -0.25, 5 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-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 5278613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).