[3-amino-1-[[cyclopropyl(2,2-diethoxyethyl)carbamoyl]-(2-pyridin-3-ylethyl)amino]-1-oxopropan-2-yl]carbamic acid

C21H33N5O6 — CID 68697373

IUPAC[3-amino-1-[[cyclopropyl(2,2-diethoxyethyl)carbamoyl]-(2-pyridin-3-ylethyl)amino]-1-oxopropan-2-yl]carbamic acid
SMILESCCOC(CN(C(=O)N(CCc1cccnc1)C(=O)C(CN)NC(=O)O)C1CC1)OCC
InChIInChI=1S/C21H33N5O6/c1-3-31-18(32-4-2)14-26(16-7-8-16)21(30)25(11-9-15-6-5-10-23-13-15)19(27)17(12-22)24-20(28)29/h5-6,10,13,16-18,24H,3-4,7-9,11-12,14,22H2,1-2H3,(H,28,29)
InChIKeyUQJATRDABFCRLL-UHFFFAOYSA-N
MW451.52 g/mol
LogP1.03
Rot. Bonds13

About [3-amino-1-[[cyclopropyl(2,2-diethoxyethyl)carbamoyl]-(2-pyridin-3-ylethyl)amino]-1-oxopropan-2-yl]carbamic acid

[3-amino-1-[[cyclopropyl(2,2-diethoxyethyl)carbamoyl]-(2-pyridin-3-ylethyl)amino]-1-oxopropan-2-yl]carbamic acid (PubChem CID 68697373) has the molecular formula C21H33N5O6 and a molecular weight of 451.52 g/mol. Its IUPAC name is [3-amino-1-[[cyclopropyl(2,2-diethoxyethyl)carbamoyl]-(2-pyridin-3-ylethyl)amino]-1-oxopropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[3-amino-1-[[cyclopropyl(2,2-diethoxyethyl)carbamoyl]-(2-pyridin-3-ylethyl)amino]-1-oxopropan-2-yl]carbamic acid
PubChem CID68697373
Molecular FormulaC21H33N5O6
Molecular Weight451.52 g/mol
Exact Mass451.24
IUPAC Name[3-amino-1-[[cyclopropyl(2,2-diethoxyethyl)carbamoyl]-(2-pyridin-3-ylethyl)amino]-1-oxopropan-2-yl]carbamic acid
SMILESCCOC(CN(C(=O)N(CCc1cccnc1)C(=O)C(CN)NC(=O)O)C1CC1)OCC
InChIInChI=1S/C21H33N5O6/c1-3-31-18(32-4-2)14-26(16-7-8-16)21(30)25(11-9-15-6-5-10-23-13-15)19(27)17(12-22)24-20(28)29/h5-6,10,13,16-18,24H,3-4,7-9,11-12,14,22H2,1-2H3,(H,28,29)
InChIKeyUQJATRDABFCRLL-UHFFFAOYSA-N
XLogP1.03
TPSA147.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[3-amino-1-[[1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid
CID 68699305
ethyl 2-[cyclopropyl(3-pyridin-3-ylpropanoyl)amino]acetate
CID 61410175
ethyl 2-(3-pyridin-3-ylpropanoylamino)propanoate
CID 61344596
N-ethoxy-3-pyridin-3-ylpropanamide
CID 60717875
ethyl 4-(3-pyridin-3-ylpropanoylamino)piperidine-1-carboxylate
CID 31369357
4-pyridin-3-ylbutan-2-ylcarbamic acid
CID 146273639
2,2-diethoxy-N-methyl-N-(pyridin-3-ylmethyl)ethanamine
CID 55247242
4-[cyclopropyl(pyridin-3-ylmethyl)amino]-2,3-dimethyl-4-oxobutanoic acid
CID 103497568
N-(4-hydroxycyclohexyl)-N-methyl-3-pyridin-3-ylpropanamide
CID 115277440
N-(4-hydroxycyclohexyl)-N-methyl-2-pyridin-3-ylacetamide
CID 115277422
2-N-methyl-2-N-(2-pyridin-3-ylethyl)propane-1,2-diamine
CID 112708855
2-ethyl-N'-methyl-N'-(2-pyridin-3-ylethyl)propane-1,3-diamine
CID 115251756

Frequently Asked Questions

What is the IUPAC name of [3-amino-1-[[cyclopropyl(2,2-diethoxyethyl)carbamoyl]-(2-pyridin-3-ylethyl)amino]-1-oxopropan-2-yl]carbamic acid?
The IUPAC name of [3-amino-1-[[cyclopropyl(2,2-diethoxyethyl)carbamoyl]-(2-pyridin-3-ylethyl)amino]-1-oxopropan-2-yl]carbamic acid (CID 68697373) is [3-amino-1-[[cyclopropyl(2,2-diethoxyethyl)carbamoyl]-(2-pyridin-3-ylethyl)amino]-1-oxopropan-2-yl]carbamic acid.
What is the SMILES notation for [3-amino-1-[[cyclopropyl(2,2-diethoxyethyl)carbamoyl]-(2-pyridin-3-ylethyl)amino]-1-oxopropan-2-yl]carbamic acid?
The canonical SMILES for [3-amino-1-[[cyclopropyl(2,2-diethoxyethyl)carbamoyl]-(2-pyridin-3-ylethyl)amino]-1-oxopropan-2-yl]carbamic acid is CCOC(CN(C(=O)N(CCc1cccnc1)C(=O)C(CN)NC(=O)O)C1CC1)OCC.
What is the InChIKey of [3-amino-1-[[cyclopropyl(2,2-diethoxyethyl)carbamoyl]-(2-pyridin-3-ylethyl)amino]-1-oxopropan-2-yl]carbamic acid?
The InChIKey is UQJATRDABFCRLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O6/c1-3-31-18(32-4-2)14-26(16-7-8-16)21(30)25(11-9-15-6-5-10-23-13-15)19(27)17(12-22)24-20(28)29/h5-6,10,13,16-18,24H,3-4,7-9,11-12,14,22H2,1-2H3,(H,28,29).
What are the key properties of [3-amino-1-[[cyclopropyl(2,2-diethoxyethyl)carbamoyl]-(2-pyridin-3-ylethyl)amino]-1-oxopropan-2-yl]carbamic acid?
[3-amino-1-[[cyclopropyl(2,2-diethoxyethyl)carbamoyl]-(2-pyridin-3-ylethyl)amino]-1-oxopropan-2-yl]carbamic acid has a molecular weight of 451.52 g/mol, XLogP of 1.03, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-1-[[cyclopropyl(2,2-diethoxyethyl)carbamoyl]-(2-pyridin-3-ylethyl)amino]-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 68697373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).