propan-2-yl 5-[[1-(tert-butylamino)-1-oxopropan-2-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C18H29N3O4 — CID 47798344

IUPACpropan-2-yl 5-[[1-(tert-butylamino)-1-oxopropan-2-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCc1[nH]c(C(=O)NC(C)C(=O)NC(C)(C)C)c(C)c1C(=O)OC(C)C
InChIInChI=1S/C18H29N3O4/c1-9(2)25-17(24)13-10(3)14(19-11(13)4)16(23)20-12(5)15(22)21-18(6,7)8/h9,12,19H,1-8H3,(H,20,23)(H,21,22)
InChIKeyRAKHWRGUFMOXDH-UHFFFAOYSA-N
MW351.45 g/mol
LogP2.23
Rot. Bonds5

About propan-2-yl 5-[[1-(tert-butylamino)-1-oxopropan-2-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

propan-2-yl 5-[[1-(tert-butylamino)-1-oxopropan-2-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 47798344) has the molecular formula C18H29N3O4 and a molecular weight of 351.45 g/mol. Its IUPAC name is propan-2-yl 5-[[1-(tert-butylamino)-1-oxopropan-2-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-[[1-(tert-butylamino)-1-oxopropan-2-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID47798344
Molecular FormulaC18H29N3O4
Molecular Weight351.45 g/mol
Exact Mass351.22
IUPAC Namepropan-2-yl 5-[[1-(tert-butylamino)-1-oxopropan-2-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCc1[nH]c(C(=O)NC(C)C(=O)NC(C)(C)C)c(C)c1C(=O)OC(C)C
InChIInChI=1S/C18H29N3O4/c1-9(2)25-17(24)13-10(3)14(19-11(13)4)16(23)20-12(5)15(22)21-18(6,7)8/h9,12,19H,1-8H3,(H,20,23)(H,21,22)
InChIKeyRAKHWRGUFMOXDH-UHFFFAOYSA-N
XLogP2.23
TPSA100.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-[[1-(tert-butylamino)-1-oxopropan-2-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of propan-2-yl 5-[[1-(tert-butylamino)-1-oxopropan-2-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 47798344) is propan-2-yl 5-[[1-(tert-butylamino)-1-oxopropan-2-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for propan-2-yl 5-[[1-(tert-butylamino)-1-oxopropan-2-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for propan-2-yl 5-[[1-(tert-butylamino)-1-oxopropan-2-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is Cc1[nH]c(C(=O)NC(C)C(=O)NC(C)(C)C)c(C)c1C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 5-[[1-(tert-butylamino)-1-oxopropan-2-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is RAKHWRGUFMOXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O4/c1-9(2)25-17(24)13-10(3)14(19-11(13)4)16(23)20-12(5)15(22)21-18(6,7)8/h9,12,19H,1-8H3,(H,20,23)(H,21,22).
What are the key properties of propan-2-yl 5-[[1-(tert-butylamino)-1-oxopropan-2-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
propan-2-yl 5-[[1-(tert-butylamino)-1-oxopropan-2-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 351.45 g/mol, XLogP of 2.23, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-[[1-(tert-butylamino)-1-oxopropan-2-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 47798344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).