methyl 1-[2-amino-3-[amino-[(2S)-3,3-dimethyl-1-[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]propyl]piperidine-4-carboxylate

C22H42N6O4 — CID 167092113

IUPACmethyl 1-[2-amino-3-[amino-[(2S)-3,3-dimethyl-1-[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]propyl]piperidine-4-carboxylate
SMILESCNC(=O)[C@@H]1CCCN1C(=O)[C@@H](N(N)CC(N)CN1CCC(C(=O)OC)CC1)C(C)(C)C
InChIInChI=1S/C22H42N6O4/c1-22(2,3)18(20(30)27-10-6-7-17(27)19(29)25-4)28(24)14-16(23)13-26-11-8-15(9-12-26)21(31)32-5/h15-18H,6-14,23-24H2,1-5H3,(H,25,29)/t16?,17-,18+/m0/s1
InChIKeyXXNRFIBRIVNCRE-UQJFVLDMSA-N
MW454.62 g/mol
LogP-0.47
Rot. Bonds8

About methyl 1-[2-amino-3-[amino-[(2S)-3,3-dimethyl-1-[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]propyl]piperidine-4-carboxylate

methyl 1-[2-amino-3-[amino-[(2S)-3,3-dimethyl-1-[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]propyl]piperidine-4-carboxylate (PubChem CID 167092113) has the molecular formula C22H42N6O4 and a molecular weight of 454.62 g/mol. Its IUPAC name is methyl 1-[2-amino-3-[amino-[(2S)-3,3-dimethyl-1-[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]propyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-amino-3-[amino-[(2S)-3,3-dimethyl-1-[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]propyl]piperidine-4-carboxylate
PubChem CID167092113
Molecular FormulaC22H42N6O4
Molecular Weight454.62 g/mol
Exact Mass454.33
IUPAC Namemethyl 1-[2-amino-3-[amino-[(2S)-3,3-dimethyl-1-[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]propyl]piperidine-4-carboxylate
SMILESCNC(=O)[C@@H]1CCCN1C(=O)[C@@H](N(N)CC(N)CN1CCC(C(=O)OC)CC1)C(C)(C)C
InChIInChI=1S/C22H42N6O4/c1-22(2,3)18(20(30)27-10-6-7-17(27)19(29)25-4)28(24)14-16(23)13-26-11-8-15(9-12-26)21(31)32-5/h15-18H,6-14,23-24H2,1-5H3,(H,25,29)/t16?,17-,18+/m0/s1
InChIKeyXXNRFIBRIVNCRE-UQJFVLDMSA-N
XLogP-0.47
TPSA134.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.62
LogP ≤ 5-0.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 1-[2-amino-3-[amino-[(2S)-3,3-dimethyl-1-[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]propyl]piperidine-4-carboxylate with MolForge

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Related Compounds

methyl 1-[3-[(2S,5aS,8aR)-6-(2,2-dimethylpropyl)-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanoyl]piperidine-4-carboxylate
CID 45361166
methyl 1-[(2S)-pyrrolidine-2-carbonyl]piperidine-4-carboxylate;hydrochloride
CID 141428361
methyl 1-[2-amino-3-[[(2S)-3,3-dimethyl-1-[2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]propyl]piperidine-4-carboxylate
CID 163386464
Methyl 1-[2-amino-3-[amino-[1-[4-hydroxy-2-(methylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]propyl]piperidine-4-carboxylate
CID 167091864
methyl 1-[(Z)-2-amino-3-[amino-[(2S)-3,3-dimethyl-1-[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]prop-2-enyl]piperidine-4-carboxylate
CID 167092039
Methyl (S)-1-prolylpiperidine-4-carboxylate
CID 22691369
methyl 1-[(2R)-pyrrolidine-2-carbonyl]piperidine-4-carboxylate
CID 40140184
Methyl 1-(pyrrolidine-2-carbonyl)piperidine-4-carboxylate
CID 42892356
Methyl 1-(5-oxopyrrolidine-2-carbonyl)piperidine-4-carboxylate
CID 43404813
methyl 1-[3-[6-(2,2-dimethylpropyl)-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanoyl]piperidine-4-carboxylate
CID 75111941
Methyl 1-(3-methylpyrrolidine-2-carbonyl)piperidine-4-carboxylate
CID 102777085
methyl 1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidine-4-carboxylate
CID 113234041

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-amino-3-[amino-[(2S)-3,3-dimethyl-1-[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]propyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-amino-3-[amino-[(2S)-3,3-dimethyl-1-[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]propyl]piperidine-4-carboxylate (CID 167092113) is methyl 1-[2-amino-3-[amino-[(2S)-3,3-dimethyl-1-[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]propyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-amino-3-[amino-[(2S)-3,3-dimethyl-1-[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]propyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-amino-3-[amino-[(2S)-3,3-dimethyl-1-[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]propyl]piperidine-4-carboxylate is CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](N(N)CC(N)CN1CCC(C(=O)OC)CC1)C(C)(C)C.
What is the InChIKey of methyl 1-[2-amino-3-[amino-[(2S)-3,3-dimethyl-1-[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]propyl]piperidine-4-carboxylate?
The InChIKey is XXNRFIBRIVNCRE-UQJFVLDMSA-N. The full InChI is InChI=1S/C22H42N6O4/c1-22(2,3)18(20(30)27-10-6-7-17(27)19(29)25-4)28(24)14-16(23)13-26-11-8-15(9-12-26)21(31)32-5/h15-18H,6-14,23-24H2,1-5H3,(H,25,29)/t16?,17-,18+/m0/s1.
What are the key properties of methyl 1-[2-amino-3-[amino-[(2S)-3,3-dimethyl-1-[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]propyl]piperidine-4-carboxylate?
methyl 1-[2-amino-3-[amino-[(2S)-3,3-dimethyl-1-[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]propyl]piperidine-4-carboxylate has a molecular weight of 454.62 g/mol, XLogP of -0.47, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-amino-3-[amino-[(2S)-3,3-dimethyl-1-[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]propyl]piperidine-4-carboxylate is sourced from PubChem (CID 167092113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).