tert-butyl N-[(2S)-3-imidazol-1-yl-1-[(2R)-2-[[2-methyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl]carbamoyl]cyclopentyl]-1-oxopropan-2-yl]carbamate

C29H41N5O5 — CID 139246682

About tert-butyl N-[(2S)-3-imidazol-1-yl-1-[(2R)-2-[[2-methyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl]carbamoyl]cyclopentyl]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-3-imidazol-1-yl-1-[(2R)-2-[[2-methyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl]carbamoyl]cyclopentyl]-1-oxopropan-2-yl]carbamate (PubChem CID 139246682) has the molecular formula C29H41N5O5 and a molecular weight of 539.68 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-imidazol-1-yl-1-[(2R)-2-[[2-methyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl]carbamoyl]cyclopentyl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-3-imidazol-1-yl-1-[(2R)-2-[[2-methyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl]carbamoyl]cyclopentyl]-1-oxopropan-2-yl]carbamate
• PubChem CID: 139246682
• Molecular Formula: C29H41N5O5
• Molecular Weight: 539.68 g/mol
• Exact Mass: 539.31
• IUPAC Name: tert-butyl N-[(2S)-3-imidazol-1-yl-1-[(2R)-2-[[2-methyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl]carbamoyl]cyclopentyl]-1-oxopropan-2-yl]carbamate
• SMILES: C[C@@H](NC(=O)C(C)(C)NC(=O)[C@@H]1CCCC1C(=O)[C@H](Cn1ccnc1)NC(=O)OC(C)(C)C)c1ccccc1
• InChI: InChI=1S/C29H41N5O5/c1-19(20-11-8-7-9-12-20)31-26(37)29(5,6)33-25(36)22-14-10-13-21(22)24(35)23(17-34-16-15-30-18-34)32-27(38)39-28(2,3)4/h7-9,11-12,15-16,18-19,21-23H,10,13-14,17H2,1-6H3,(H,31,37)(H,32,38)(H,33,36)/t19-,21?,22-,23+/m1/s1
• InChIKey: FFWKMDVFIONPAA-SNWXZZBVSA-N
• XLogP: 3.53
• TPSA: 131.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.68
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-imidazol-1-yl-1-[(2R)-2-[[2-methyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl]carbamoyl]cyclopentyl]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-3-imidazol-1-yl-1-[(2R)-2-[[2-methyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl]carbamoyl]cyclopentyl]-1-oxopropan-2-yl]carbamate (CID 139246682) is tert-butyl N-[(2S)-3-imidazol-1-yl-1-[(2R)-2-[[2-methyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl]carbamoyl]cyclopentyl]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-3-imidazol-1-yl-1-[(2R)-2-[[2-methyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl]carbamoyl]cyclopentyl]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-3-imidazol-1-yl-1-[(2R)-2-[[2-methyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl]carbamoyl]cyclopentyl]-1-oxopropan-2-yl]carbamate is C[C@@H](NC(=O)C(C)(C)NC(=O)[C@@H]1CCCC1C(=O)[C@H](Cn1ccnc1)NC(=O)OC(C)(C)C)c1ccccc1.

What is the InChIKey of tert-butyl N-[(2S)-3-imidazol-1-yl-1-[(2R)-2-[[2-methyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl]carbamoyl]cyclopentyl]-1-oxopropan-2-yl]carbamate?

The InChIKey is FFWKMDVFIONPAA-SNWXZZBVSA-N. The full InChI is InChI=1S/C29H41N5O5/c1-19(20-11-8-7-9-12-20)31-26(37)29(5,6)33-25(36)22-14-10-13-21(22)24(35)23(17-34-16-15-30-18-34)32-27(38)39-28(2,3)4/h7-9,11-12,15-16,18-19,21-23H,10,13-14,17H2,1-6H3,(H,31,37)(H,32,38)(H,33,36)/t19-,21?,22-,23+/m1/s1.

What are the key properties of tert-butyl N-[(2S)-3-imidazol-1-yl-1-[(2R)-2-[[2-methyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl]carbamoyl]cyclopentyl]-1-oxopropan-2-yl]carbamate?

tert-butyl N-[(2S)-3-imidazol-1-yl-1-[(2R)-2-[[2-methyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl]carbamoyl]cyclopentyl]-1-oxopropan-2-yl]carbamate has a molecular weight of 539.68 g/mol, XLogP of 3.53, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-3-imidazol-1-yl-1-[(2R)-2-[[2-methyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl]carbamoyl]cyclopentyl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 139246682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).