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

C17H29N5O4 — CID 5278618

IUPACtrans-(3R,4S)-3-[1-acetamido-2-(2-methylpiperidin-1-yl)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid
SMILESCC(=O)NC(C(=O)N1CCCCC1C)[C@H]1CC(C(=O)O)C[C@@H]1N=C(N)N
InChIInChI=1S/C17H29N5O4/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/h9,11-14H,3-8H2,1-2H3,(H,20,23)(H,25,26)(H4,18,19,21)/t9?,11?,12-,13-,14?/m0/s1
InChIKeyKPRCPIQIAXHUQK-UOKOURQSSA-N
MW367.45 g/mol
LogP-0.36
Rot. Bonds5

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

trans-(3R,4S)-3-[1-acetamido-2-(2-methylpiperidin-1-yl)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid (PubChem CID 5278618) has the molecular formula C17H29N5O4 and a molecular weight of 367.45 g/mol. Its IUPAC name is trans-(3R,4S)-3-[1-acetamido-2-(2-methylpiperidin-1-yl)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(3R,4S)-3-[1-acetamido-2-(2-methylpiperidin-1-yl)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid
PubChem CID5278618
Molecular FormulaC17H29N5O4
Molecular Weight367.45 g/mol
Exact Mass367.22
IUPAC Nametrans-(3R,4S)-3-[1-acetamido-2-(2-methylpiperidin-1-yl)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid
SMILESCC(=O)NC(C(=O)N1CCCCC1C)[C@H]1CC(C(=O)O)C[C@@H]1N=C(N)N
InChIInChI=1S/C17H29N5O4/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/h9,11-14H,3-8H2,1-2H3,(H,20,23)(H,25,26)(H4,18,19,21)/t9?,11?,12-,13-,14?/m0/s1
InChIKeyKPRCPIQIAXHUQK-UOKOURQSSA-N
XLogP-0.36
TPSA151.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 5-0.36
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

trans-(3R,4S)-3-[1-acetamido-2-(azepan-1-yl)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid
CID 5278616
3-[1-acetamido-2-(2-methylpiperidin-1-yl)-2-oxoethyl]-4-(diaminomethylamino)cyclopentane-1-carboxylic acid
CID 21158390
trans-(3R,4S)-3-[1-acetamido-2-(butan-2-ylamino)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid
CID 5278585
cis-(3S,4S)-3-[1-acetamido-2-[ethyl(propyl)amino]-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid
CID 22084198
(1R,3R,4R)-3-[(1S)-1-acetamidopentyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid
CID 15956568
trans-(3R,4S)-3-[1-acetamido-2-[methyl(nonadecyl)amino]-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid
CID 59897215
methyl N-[1-cyclopentyl-2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 68574299
2-acetamido-2-[(1R,2S)-2-(diaminomethylideneamino)cyclopentyl]-N,N-dimethylacetamide
CID 153036166
2-(2-methylpiperidine-1-carbonyl)cyclobutane-1-carboxylic acid
CID 120974339
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

Frequently Asked Questions

What is the IUPAC name of trans-(3R,4S)-3-[1-acetamido-2-(2-methylpiperidin-1-yl)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid?
The IUPAC name of trans-(3R,4S)-3-[1-acetamido-2-(2-methylpiperidin-1-yl)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid (CID 5278618) is trans-(3R,4S)-3-[1-acetamido-2-(2-methylpiperidin-1-yl)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid.
What is the SMILES notation for trans-(3R,4S)-3-[1-acetamido-2-(2-methylpiperidin-1-yl)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid?
The canonical SMILES for trans-(3R,4S)-3-[1-acetamido-2-(2-methylpiperidin-1-yl)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid is CC(=O)NC(C(=O)N1CCCCC1C)[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-methylpiperidin-1-yl)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid?
The InChIKey is KPRCPIQIAXHUQK-UOKOURQSSA-N. The full InChI is InChI=1S/C17H29N5O4/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/h9,11-14H,3-8H2,1-2H3,(H,20,23)(H,25,26)(H4,18,19,21)/t9?,11?,12-,13-,14?/m0/s1.
What are the key properties of trans-(3R,4S)-3-[1-acetamido-2-(2-methylpiperidin-1-yl)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid?
trans-(3R,4S)-3-[1-acetamido-2-(2-methylpiperidin-1-yl)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid has a molecular weight of 367.45 g/mol, XLogP of -0.36, 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-(2-methylpiperidin-1-yl)-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 5278618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).