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

C22H40N6O4 — CID 167092039

IUPACmethyl 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
SMILESCNC(=O)[C@@H]1CCCN1C(=O)[C@@H](N(N)/C=C(\N)CN1CCC(C(=O)OC)CC1)C(C)(C)C
InChIInChI=1S/C22H40N6O4/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/h14-15,17-18H,6-13,23-24H2,1-5H3,(H,25,29)/b16-14-/t17-,18+/m0/s1
InChIKeyXSUWZIDQDDZAMK-LJONUGOCSA-N
MW452.60 g/mol
LogP-0.00
Rot. Bonds7

About 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

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 (PubChem CID 167092039) has the molecular formula C22H40N6O4 and a molecular weight of 452.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID167092039
Molecular FormulaC22H40N6O4
Molecular Weight452.60 g/mol
Exact Mass452.31
IUPAC Namemethyl 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
SMILESCNC(=O)[C@@H]1CCCN1C(=O)[C@@H](N(N)/C=C(\N)CN1CCC(C(=O)OC)CC1)C(C)(C)C
InChIInChI=1S/C22H40N6O4/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/h14-15,17-18H,6-13,23-24H2,1-5H3,(H,25,29)/b16-14-/t17-,18+/m0/s1
InChIKeyXSUWZIDQDDZAMK-LJONUGOCSA-N
XLogP-0.00
TPSA134.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 5-0.00
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-[(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](N(N)/C=C(\N)CN1CCC(C(=O)OC)CC1)C(C)(C)C.
What is the InChIKey of 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?
The InChIKey is XSUWZIDQDDZAMK-LJONUGOCSA-N. The full InChI is InChI=1S/C22H40N6O4/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/h14-15,17-18H,6-13,23-24H2,1-5H3,(H,25,29)/b16-14-/t17-,18+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 452.60 g/mol, XLogP of -0.00, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167092039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).