(2S)-1-[(2R)-3-cyclohexyl-2-[ethyl(methyl)amino]propanoyl]-N-[2-(diaminomethylideneamino)oxyethyl]piperidine-2-carboxamide

C21H40N6O3 — CID 59900098

IUPAC(2S)-1-[(2R)-3-cyclohexyl-2-[ethyl(methyl)amino]propanoyl]-N-[2-(diaminomethylideneamino)oxyethyl]piperidine-2-carboxamide
SMILESCCN(C)[C@H](CC1CCCCC1)C(=O)N1CCCC[C@H]1C(=O)NCCON=C(N)N
InChIInChI=1S/C21H40N6O3/c1-3-26(2)18(15-16-9-5-4-6-10-16)20(29)27-13-8-7-11-17(27)19(28)24-12-14-30-25-21(22)23/h16-18H,3-15H2,1-2H3,(H,24,28)(H4,22,23,25)/t17-,18+/m0/s1
InChIKeyHTGGQYMGBAGEET-ZWKOTPCHSA-N
MW424.59 g/mol
LogP0.98
Rot. Bonds10

About (2S)-1-[(2R)-3-cyclohexyl-2-[ethyl(methyl)amino]propanoyl]-N-[2-(diaminomethylideneamino)oxyethyl]piperidine-2-carboxamide

(2S)-1-[(2R)-3-cyclohexyl-2-[ethyl(methyl)amino]propanoyl]-N-[2-(diaminomethylideneamino)oxyethyl]piperidine-2-carboxamide (PubChem CID 59900098) has the molecular formula C21H40N6O3 and a molecular weight of 424.59 g/mol. Its IUPAC name is (2S)-1-[(2R)-3-cyclohexyl-2-[ethyl(methyl)amino]propanoyl]-N-[2-(diaminomethylideneamino)oxyethyl]piperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2R)-3-cyclohexyl-2-[ethyl(methyl)amino]propanoyl]-N-[2-(diaminomethylideneamino)oxyethyl]piperidine-2-carboxamide
PubChem CID59900098
Molecular FormulaC21H40N6O3
Molecular Weight424.59 g/mol
Exact Mass424.32
IUPAC Name(2S)-1-[(2R)-3-cyclohexyl-2-[ethyl(methyl)amino]propanoyl]-N-[2-(diaminomethylideneamino)oxyethyl]piperidine-2-carboxamide
SMILESCCN(C)[C@H](CC1CCCCC1)C(=O)N1CCCC[C@H]1C(=O)NCCON=C(N)N
InChIInChI=1S/C21H40N6O3/c1-3-26(2)18(15-16-9-5-4-6-10-16)20(29)27-13-8-7-11-17(27)19(28)24-12-14-30-25-21(22)23/h16-18H,3-15H2,1-2H3,(H,24,28)(H4,22,23,25)/t17-,18+/m0/s1
InChIKeyHTGGQYMGBAGEET-ZWKOTPCHSA-N
XLogP0.98
TPSA126.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[(2R)-1-[(2S)-2-[(1-carbamimidoylpiperidin-4-yl)methylcarbamoyl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]-methylamino]acetic acid
CID 89022836
2-[[(2R)-1-[(2S)-2-[(1-carbamimidoylpiperidin-4-yl)methylcarbamoyl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid
CID 59768308
tert-butyl 2-[[(2R)-3-cyclohexyl-1-[2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 142095856
methyl (2S)-1-(2-amino-3-cyclohexylpropanoyl)pyrrolidine-2-carboxylate;hydrochloride
CID 174947725
1-(2-aminobutanoyl)-N-butylpyrrolidine-2-carboxamide
CID 22451228
tert-butyl N-[(2S)-1-[(2S)-2-[(4-amino-1-cyclohexyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propane
CID 158001079
1-[2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-2-cyclobutylacetyl]-N-(2-amino-2-oxoethyl)pyrrolidine-2-carboxamide
CID 163300575
(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(cyclohexylmethyl)pyrrolidine-2-carboxamide
CID 11176463
ethyl 2-[(2S)-1-(2-amino-3-cyclopentylpropanoyl)pyrrolidin-2-yl]-2-oxoacetate
CID 173252396
N-(3-hydroxy-4-methylpentyl)-1-propanoylpiperidine-2-carboxamide
CID 111461149
tert-butyl N-[(2S)-1-[(2S)-2-[(4-amino-1-cyclohexyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 58263371
N-(4-propan-2-yloxybutyl)-1-(2-propan-2-yloxyhexanoyl)pyrrolidine-2-carboxamide
CID 76662636

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-3-cyclohexyl-2-[ethyl(methyl)amino]propanoyl]-N-[2-(diaminomethylideneamino)oxyethyl]piperidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2R)-3-cyclohexyl-2-[ethyl(methyl)amino]propanoyl]-N-[2-(diaminomethylideneamino)oxyethyl]piperidine-2-carboxamide (CID 59900098) is (2S)-1-[(2R)-3-cyclohexyl-2-[ethyl(methyl)amino]propanoyl]-N-[2-(diaminomethylideneamino)oxyethyl]piperidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2R)-3-cyclohexyl-2-[ethyl(methyl)amino]propanoyl]-N-[2-(diaminomethylideneamino)oxyethyl]piperidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2R)-3-cyclohexyl-2-[ethyl(methyl)amino]propanoyl]-N-[2-(diaminomethylideneamino)oxyethyl]piperidine-2-carboxamide is CCN(C)[C@H](CC1CCCCC1)C(=O)N1CCCC[C@H]1C(=O)NCCON=C(N)N.
What is the InChIKey of (2S)-1-[(2R)-3-cyclohexyl-2-[ethyl(methyl)amino]propanoyl]-N-[2-(diaminomethylideneamino)oxyethyl]piperidine-2-carboxamide?
The InChIKey is HTGGQYMGBAGEET-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H40N6O3/c1-3-26(2)18(15-16-9-5-4-6-10-16)20(29)27-13-8-7-11-17(27)19(28)24-12-14-30-25-21(22)23/h16-18H,3-15H2,1-2H3,(H,24,28)(H4,22,23,25)/t17-,18+/m0/s1.
What are the key properties of (2S)-1-[(2R)-3-cyclohexyl-2-[ethyl(methyl)amino]propanoyl]-N-[2-(diaminomethylideneamino)oxyethyl]piperidine-2-carboxamide?
(2S)-1-[(2R)-3-cyclohexyl-2-[ethyl(methyl)amino]propanoyl]-N-[2-(diaminomethylideneamino)oxyethyl]piperidine-2-carboxamide has a molecular weight of 424.59 g/mol, XLogP of 0.98, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-3-cyclohexyl-2-[ethyl(methyl)amino]propanoyl]-N-[2-(diaminomethylideneamino)oxyethyl]piperidine-2-carboxamide is sourced from PubChem (CID 59900098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).