3-[1-acetamido-2-(2-methylpiperidin-1-yl)-2-oxoethyl]-4-(diaminomethylamino)cyclopentane-1-carboxylic acid

C17H31N5O4 — CID 21158390

IUPAC3-[1-acetamido-2-(2-methylpiperidin-1-yl)-2-oxoethyl]-4-(diaminomethylamino)cyclopentane-1-carboxylic acid
SMILESCC(=O)NC(C(=O)N1CCCCC1C)C1CC(C(=O)O)CC1NC(N)N
InChIInChI=1S/C17H31N5O4/c1-9-5-3-4-6-22(9)15(24)14(20-10(2)23)12-7-11(16(25)26)8-13(12)21-17(18)19/h9,11-14,17,21H,3-8,18-19H2,1-2H3,(H,20,23)(H,25,26)
InChIKeyBEZDHFYVVXOHRM-UHFFFAOYSA-N
MW369.47 g/mol
LogP-0.84
Rot. Bonds6

About 3-[1-acetamido-2-(2-methylpiperidin-1-yl)-2-oxoethyl]-4-(diaminomethylamino)cyclopentane-1-carboxylic acid

3-[1-acetamido-2-(2-methylpiperidin-1-yl)-2-oxoethyl]-4-(diaminomethylamino)cyclopentane-1-carboxylic acid (PubChem CID 21158390) has the molecular formula C17H31N5O4 and a molecular weight of 369.47 g/mol. Its IUPAC name is 3-[1-acetamido-2-(2-methylpiperidin-1-yl)-2-oxoethyl]-4-(diaminomethylamino)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name3-[1-acetamido-2-(2-methylpiperidin-1-yl)-2-oxoethyl]-4-(diaminomethylamino)cyclopentane-1-carboxylic acid
PubChem CID21158390
Molecular FormulaC17H31N5O4
Molecular Weight369.47 g/mol
Exact Mass369.24
IUPAC Name3-[1-acetamido-2-(2-methylpiperidin-1-yl)-2-oxoethyl]-4-(diaminomethylamino)cyclopentane-1-carboxylic acid
SMILESCC(=O)NC(C(=O)N1CCCCC1C)C1CC(C(=O)O)CC1NC(N)N
InChIInChI=1S/C17H31N5O4/c1-9-5-3-4-6-22(9)15(24)14(20-10(2)23)12-7-11(16(25)26)8-13(12)21-17(18)19/h9,11-14,17,21H,3-8,18-19H2,1-2H3,(H,20,23)(H,25,26)
InChIKeyBEZDHFYVVXOHRM-UHFFFAOYSA-N
XLogP-0.84
TPSA150.78 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 5-0.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

trans-(3R,4S)-3-[1-acetamido-2-(2-methylpiperidin-1-yl)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid
CID 5278618
trans-(3R,4S)-3-[1-acetamido-2-(azepan-1-yl)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid
CID 5278616
methyl N-[1-cyclopentyl-2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 68574299
2,2-dichloro-1-(2-methylpiperidin-1-yl)ethanone
CID 3528857
2-hydroxy-1-(2-methylpiperidin-1-yl)propan-1-one
CID 86060636
ethane;1-(2-methylazepan-1-yl)ethanone
CID 143677776
2-[(2-methylazepane-1-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 64816386
2-(2-methylpiperidine-1-carbonyl)cyclobutane-1-carboxylic acid
CID 120974339
CID 144965637
CID 144965637
(2S)-2-methylpiperidine-1-carbonyl chloride
CID 45081356
methyl N-[(2S)-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 145019420
N-butan-2-yl-2-methylpiperidine-1-carboxamide
CID 45366573

Frequently Asked Questions

What is the IUPAC name of 3-[1-acetamido-2-(2-methylpiperidin-1-yl)-2-oxoethyl]-4-(diaminomethylamino)cyclopentane-1-carboxylic acid?
The IUPAC name of 3-[1-acetamido-2-(2-methylpiperidin-1-yl)-2-oxoethyl]-4-(diaminomethylamino)cyclopentane-1-carboxylic acid (CID 21158390) is 3-[1-acetamido-2-(2-methylpiperidin-1-yl)-2-oxoethyl]-4-(diaminomethylamino)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 3-[1-acetamido-2-(2-methylpiperidin-1-yl)-2-oxoethyl]-4-(diaminomethylamino)cyclopentane-1-carboxylic acid?
The canonical SMILES for 3-[1-acetamido-2-(2-methylpiperidin-1-yl)-2-oxoethyl]-4-(diaminomethylamino)cyclopentane-1-carboxylic acid is CC(=O)NC(C(=O)N1CCCCC1C)C1CC(C(=O)O)CC1NC(N)N.
What is the InChIKey of 3-[1-acetamido-2-(2-methylpiperidin-1-yl)-2-oxoethyl]-4-(diaminomethylamino)cyclopentane-1-carboxylic acid?
The InChIKey is BEZDHFYVVXOHRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5O4/c1-9-5-3-4-6-22(9)15(24)14(20-10(2)23)12-7-11(16(25)26)8-13(12)21-17(18)19/h9,11-14,17,21H,3-8,18-19H2,1-2H3,(H,20,23)(H,25,26).
What are the key properties of 3-[1-acetamido-2-(2-methylpiperidin-1-yl)-2-oxoethyl]-4-(diaminomethylamino)cyclopentane-1-carboxylic acid?
3-[1-acetamido-2-(2-methylpiperidin-1-yl)-2-oxoethyl]-4-(diaminomethylamino)cyclopentane-1-carboxylic acid has a molecular weight of 369.47 g/mol, XLogP of -0.84, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-acetamido-2-(2-methylpiperidin-1-yl)-2-oxoethyl]-4-(diaminomethylamino)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 21158390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).