tert-butyl 5-[(2S)-3-[[1-(2,5-dihydroxypyrrol-1-yl)oxy-2-methyl-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]imidazole-1-carboxylate

C24H35N5O9 — CID 91201231

About tert-butyl 5-[(2S)-3-[[1-(2,5-dihydroxypyrrol-1-yl)oxy-2-methyl-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]imidazole-1-carboxylate

tert-butyl 5-[(2S)-3-[[1-(2,5-dihydroxypyrrol-1-yl)oxy-2-methyl-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]imidazole-1-carboxylate (PubChem CID 91201231) has the molecular formula C24H35N5O9 and a molecular weight of 537.57 g/mol. Its IUPAC name is tert-butyl 5-[(2S)-3-[[1-(2,5-dihydroxypyrrol-1-yl)oxy-2-methyl-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]imidazole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[(2S)-3-[[1-(2,5-dihydroxypyrrol-1-yl)oxy-2-methyl-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]imidazole-1-carboxylate
• PubChem CID: 91201231
• Molecular Formula: C24H35N5O9
• Molecular Weight: 537.57 g/mol
• Exact Mass: 537.24
• IUPAC Name: tert-butyl 5-[(2S)-3-[[1-(2,5-dihydroxypyrrol-1-yl)oxy-2-methyl-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]imidazole-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1cncn1C(=O)OC(C)(C)C)C(=O)NC(C)(C)C(=O)On1c(O)ccc1O
• InChI: InChI=1S/C24H35N5O9/c1-22(2,3)36-20(34)26-15(11-14-12-25-13-28(14)21(35)37-23(4,5)6)18(32)27-24(7,8)19(33)38-29-16(30)9-10-17(29)31/h9-10,12-13,15,30-31H,11H2,1-8H3,(H,26,34)(H,27,32)/t15-/m0/s1
• InChIKey: RKDFUDPSUQFRPJ-HNNXBMFYSA-N
• XLogP: 1.87
• TPSA: 183.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.57
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(2S)-3-[[1-(2,5-dihydroxypyrrol-1-yl)oxy-2-methyl-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]imidazole-1-carboxylate?

The IUPAC name of tert-butyl 5-[(2S)-3-[[1-(2,5-dihydroxypyrrol-1-yl)oxy-2-methyl-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]imidazole-1-carboxylate (CID 91201231) is tert-butyl 5-[(2S)-3-[[1-(2,5-dihydroxypyrrol-1-yl)oxy-2-methyl-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]imidazole-1-carboxylate.

What is the SMILES notation for tert-butyl 5-[(2S)-3-[[1-(2,5-dihydroxypyrrol-1-yl)oxy-2-methyl-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]imidazole-1-carboxylate?

The canonical SMILES for tert-butyl 5-[(2S)-3-[[1-(2,5-dihydroxypyrrol-1-yl)oxy-2-methyl-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]imidazole-1-carboxylate is CC(C)(C)OC(=O)N[C@@H](Cc1cncn1C(=O)OC(C)(C)C)C(=O)NC(C)(C)C(=O)On1c(O)ccc1O.

What is the InChIKey of tert-butyl 5-[(2S)-3-[[1-(2,5-dihydroxypyrrol-1-yl)oxy-2-methyl-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]imidazole-1-carboxylate?

The InChIKey is RKDFUDPSUQFRPJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H35N5O9/c1-22(2,3)36-20(34)26-15(11-14-12-25-13-28(14)21(35)37-23(4,5)6)18(32)27-24(7,8)19(33)38-29-16(30)9-10-17(29)31/h9-10,12-13,15,30-31H,11H2,1-8H3,(H,26,34)(H,27,32)/t15-/m0/s1.

What are the key properties of tert-butyl 5-[(2S)-3-[[1-(2,5-dihydroxypyrrol-1-yl)oxy-2-methyl-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]imidazole-1-carboxylate?

tert-butyl 5-[(2S)-3-[[1-(2,5-dihydroxypyrrol-1-yl)oxy-2-methyl-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]imidazole-1-carboxylate has a molecular weight of 537.57 g/mol, XLogP of 1.87, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[(2S)-3-[[1-(2,5-dihydroxypyrrol-1-yl)oxy-2-methyl-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]imidazole-1-carboxylate is sourced from PubChem (CID 91201231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).