tert-butyl N-[(2S)-1-[[2-(oxan-4-ylcarbamoyl)pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate

C18H28N4O5 — CID 86722055

IUPACtert-butyl N-[(2S)-1-[[2-(oxan-4-ylcarbamoyl)pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)Nn1cccc1C(=O)NC1CCOCC1
InChIInChI=1S/C18H28N4O5/c1-12(19-17(25)27-18(2,3)4)15(23)21-22-9-5-6-14(22)16(24)20-13-7-10-26-11-8-13/h5-6,9,12-13H,7-8,10-11H2,1-4H3,(H,19,25)(H,20,24)(H,21,23)/t12-/m0/s1
InChIKeyIMGPJTBETMPNKL-LBPRGKRZSA-N
MW380.45 g/mol
LogP1.38
Rot. Bonds5

About tert-butyl N-[(2S)-1-[[2-(oxan-4-ylcarbamoyl)pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[2-(oxan-4-ylcarbamoyl)pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 86722055) has the molecular formula C18H28N4O5 and a molecular weight of 380.45 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[2-(oxan-4-ylcarbamoyl)pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[2-(oxan-4-ylcarbamoyl)pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID86722055
Molecular FormulaC18H28N4O5
Molecular Weight380.45 g/mol
Exact Mass380.21
IUPAC Nametert-butyl N-[(2S)-1-[[2-(oxan-4-ylcarbamoyl)pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)Nn1cccc1C(=O)NC1CCOCC1
InChIInChI=1S/C18H28N4O5/c1-12(19-17(25)27-18(2,3)4)15(23)21-22-9-5-6-14(22)16(24)20-13-7-10-26-11-8-13/h5-6,9,12-13H,7-8,10-11H2,1-4H3,(H,19,25)(H,20,24)(H,21,23)/t12-/m0/s1
InChIKeyIMGPJTBETMPNKL-LBPRGKRZSA-N
XLogP1.38
TPSA110.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(2S)-1-[[2-(oxan-4-ylcarbamoyl)pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[2-(oxan-4-ylcarbamoyl)pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[2-(oxan-4-ylcarbamoyl)pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate (CID 86722055) is tert-butyl N-[(2S)-1-[[2-(oxan-4-ylcarbamoyl)pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[2-(oxan-4-ylcarbamoyl)pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[2-(oxan-4-ylcarbamoyl)pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate is C[C@H](NC(=O)OC(C)(C)C)C(=O)Nn1cccc1C(=O)NC1CCOCC1.
What is the InChIKey of tert-butyl N-[(2S)-1-[[2-(oxan-4-ylcarbamoyl)pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is IMGPJTBETMPNKL-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H28N4O5/c1-12(19-17(25)27-18(2,3)4)15(23)21-22-9-5-6-14(22)16(24)20-13-7-10-26-11-8-13/h5-6,9,12-13H,7-8,10-11H2,1-4H3,(H,19,25)(H,20,24)(H,21,23)/t12-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[2-(oxan-4-ylcarbamoyl)pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[2-(oxan-4-ylcarbamoyl)pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 380.45 g/mol, XLogP of 1.38, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[2-(oxan-4-ylcarbamoyl)pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 86722055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).