tert-butyl (2S)-2-[3-[[(1R)-1-(1H-benzimidazol-2-yl)propyl]amino]-3-oxopropyl]pyrrolidine-1-carboxylate

C22H32N4O3 — CID 97245921

About tert-butyl (2S)-2-[3-[[(1R)-1-(1H-benzimidazol-2-yl)propyl]amino]-3-oxopropyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[3-[[(1R)-1-(1H-benzimidazol-2-yl)propyl]amino]-3-oxopropyl]pyrrolidine-1-carboxylate (PubChem CID 97245921) has the molecular formula C22H32N4O3 and a molecular weight of 400.52 g/mol. Its IUPAC name is tert-butyl (2S)-2-[3-[[(1R)-1-(1H-benzimidazol-2-yl)propyl]amino]-3-oxopropyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[3-[[(1R)-1-(1H-benzimidazol-2-yl)propyl]amino]-3-oxopropyl]pyrrolidine-1-carboxylate
• PubChem CID: 97245921
• Molecular Formula: C22H32N4O3
• Molecular Weight: 400.52 g/mol
• Exact Mass: 400.25
• IUPAC Name: tert-butyl (2S)-2-[3-[[(1R)-1-(1H-benzimidazol-2-yl)propyl]amino]-3-oxopropyl]pyrrolidine-1-carboxylate
• SMILES: CC[C@@H](NC(=O)CC[C@@H]1CCCN1C(=O)OC(C)(C)C)c1nc2ccccc2[nH]1
• InChI: InChI=1S/C22H32N4O3/c1-5-16(20-24-17-10-6-7-11-18(17)25-20)23-19(27)13-12-15-9-8-14-26(15)21(28)29-22(2,3)4/h6-7,10-11,15-16H,5,8-9,12-14H2,1-4H3,(H,23,27)(H,24,25)/t15-,16+/m0/s1
• InChIKey: PJDJXKOFPYCVDC-JKSUJKDBSA-N
• XLogP: 4.31
• TPSA: 87.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.52
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[3-[[(1R)-1-(1H-benzimidazol-2-yl)propyl]amino]-3-oxopropyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[3-[[(1R)-1-(1H-benzimidazol-2-yl)propyl]amino]-3-oxopropyl]pyrrolidine-1-carboxylate (CID 97245921) is tert-butyl (2S)-2-[3-[[(1R)-1-(1H-benzimidazol-2-yl)propyl]amino]-3-oxopropyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[3-[[(1R)-1-(1H-benzimidazol-2-yl)propyl]amino]-3-oxopropyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[3-[[(1R)-1-(1H-benzimidazol-2-yl)propyl]amino]-3-oxopropyl]pyrrolidine-1-carboxylate is CC[C@@H](NC(=O)CC[C@@H]1CCCN1C(=O)OC(C)(C)C)c1nc2ccccc2[nH]1.

What is the InChIKey of tert-butyl (2S)-2-[3-[[(1R)-1-(1H-benzimidazol-2-yl)propyl]amino]-3-oxopropyl]pyrrolidine-1-carboxylate?

The InChIKey is PJDJXKOFPYCVDC-JKSUJKDBSA-N. The full InChI is InChI=1S/C22H32N4O3/c1-5-16(20-24-17-10-6-7-11-18(17)25-20)23-19(27)13-12-15-9-8-14-26(15)21(28)29-22(2,3)4/h6-7,10-11,15-16H,5,8-9,12-14H2,1-4H3,(H,23,27)(H,24,25)/t15-,16+/m0/s1.

What are the key properties of tert-butyl (2S)-2-[3-[[(1R)-1-(1H-benzimidazol-2-yl)propyl]amino]-3-oxopropyl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[3-[[(1R)-1-(1H-benzimidazol-2-yl)propyl]amino]-3-oxopropyl]pyrrolidine-1-carboxylate has a molecular weight of 400.52 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[3-[[(1R)-1-(1H-benzimidazol-2-yl)propyl]amino]-3-oxopropyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 97245921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).