[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate

C20H27N3O5 — CID 9384625

IUPAC[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
SMILESCc1cc(C(=O)O[C@@H](C)C(=O)NC(=O)NC(C)(C)C)c(C)n1Cc1ccco1
InChIInChI=1S/C20H27N3O5/c1-12-10-16(13(2)23(12)11-15-8-7-9-27-15)18(25)28-14(3)17(24)21-19(26)22-20(4,5)6/h7-10,14H,11H2,1-6H3,(H2,21,22,24,26)/t14-/m0/s1
InChIKeyOXPCBHVVJAXZHJ-AWEZNQCLSA-N
MW389.45 g/mol
LogP2.92
Rot. Bonds5

About [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate

[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 9384625) has the molecular formula C20H27N3O5 and a molecular weight of 389.45 g/mol. Its IUPAC name is [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
PubChem CID9384625
Molecular FormulaC20H27N3O5
Molecular Weight389.45 g/mol
Exact Mass389.20
IUPAC Name[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
SMILESCc1cc(C(=O)O[C@@H](C)C(=O)NC(=O)NC(C)(C)C)c(C)n1Cc1ccco1
InChIInChI=1S/C20H27N3O5/c1-12-10-16(13(2)23(12)11-15-8-7-9-27-15)18(25)28-14(3)17(24)21-19(26)22-20(4,5)6/h7-10,14H,11H2,1-6H3,(H2,21,22,24,26)/t14-/m0/s1
InChIKeyOXPCBHVVJAXZHJ-AWEZNQCLSA-N
XLogP2.92
TPSA102.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 8732261
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 8732161
[(2S)-1-amino-1-oxopropan-2-yl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 8732292
[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 9384614
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 8732224
[(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 9384583
[(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 8514999
1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 7129212
[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 9062553
[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 41197894
[2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 8732435
[(2S)-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] quinoline-2-carboxylate
CID 7812995

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate (CID 9384625) is [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate is Cc1cc(C(=O)O[C@@H](C)C(=O)NC(=O)NC(C)(C)C)c(C)n1Cc1ccco1.
What is the InChIKey of [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate?
The InChIKey is OXPCBHVVJAXZHJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H27N3O5/c1-12-10-16(13(2)23(12)11-15-8-7-9-27-15)18(25)28-14(3)17(24)21-19(26)22-20(4,5)6/h7-10,14H,11H2,1-6H3,(H2,21,22,24,26)/t14-/m0/s1.
What are the key properties of [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate?
[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 389.45 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 9384625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).