tert-butyl 3-[[(2R)-3-(4-chlorophenyl)-1-[(3S)-3-[cyclohexyl(2-methylpropanoyl)amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]azetidine-1-carboxylate

C31H47ClN4O4 — CID 142684831

About tert-butyl 3-[[(2R)-3-(4-chlorophenyl)-1-[(3S)-3-[cyclohexyl(2-methylpropanoyl)amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]azetidine-1-carboxylate

tert-butyl 3-[[(2R)-3-(4-chlorophenyl)-1-[(3S)-3-[cyclohexyl(2-methylpropanoyl)amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]azetidine-1-carboxylate (PubChem CID 142684831) has the molecular formula C31H47ClN4O4 and a molecular weight of 575.19 g/mol. Its IUPAC name is tert-butyl 3-[[(2R)-3-(4-chlorophenyl)-1-[(3S)-3-[cyclohexyl(2-methylpropanoyl)amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[(2R)-3-(4-chlorophenyl)-1-[(3S)-3-[cyclohexyl(2-methylpropanoyl)amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]azetidine-1-carboxylate
• PubChem CID: 142684831
• Molecular Formula: C31H47ClN4O4
• Molecular Weight: 575.19 g/mol
• Exact Mass: 574.33
• IUPAC Name: tert-butyl 3-[[(2R)-3-(4-chlorophenyl)-1-[(3S)-3-[cyclohexyl(2-methylpropanoyl)amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]azetidine-1-carboxylate
• SMILES: CC(C)C(=O)N(C1CCCCC1)[C@H]1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC2CN(C(=O)OC(C)(C)C)C2)C1
• InChI: InChI=1S/C31H47ClN4O4/c1-21(2)28(37)36(25-9-7-6-8-10-25)26-15-16-34(20-26)29(38)27(17-22-11-13-23(32)14-12-22)33-24-18-35(19-24)30(39)40-31(3,4)5/h11-14,21,24-27,33H,6-10,15-20H2,1-5H3/t26-,27+/m0/s1
• InChIKey: TZGDWGZSICUBPM-RRPNLBNLSA-N
• XLogP: 4.88
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.19
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(2R)-3-(4-chlorophenyl)-1-[(3S)-3-[cyclohexyl(2-methylpropanoyl)amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]azetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[(2R)-3-(4-chlorophenyl)-1-[(3S)-3-[cyclohexyl(2-methylpropanoyl)amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]azetidine-1-carboxylate (CID 142684831) is tert-butyl 3-[[(2R)-3-(4-chlorophenyl)-1-[(3S)-3-[cyclohexyl(2-methylpropanoyl)amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]azetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[(2R)-3-(4-chlorophenyl)-1-[(3S)-3-[cyclohexyl(2-methylpropanoyl)amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]azetidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[(2R)-3-(4-chlorophenyl)-1-[(3S)-3-[cyclohexyl(2-methylpropanoyl)amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]azetidine-1-carboxylate is CC(C)C(=O)N(C1CCCCC1)[C@H]1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC2CN(C(=O)OC(C)(C)C)C2)C1.

What is the InChIKey of tert-butyl 3-[[(2R)-3-(4-chlorophenyl)-1-[(3S)-3-[cyclohexyl(2-methylpropanoyl)amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]azetidine-1-carboxylate?

The InChIKey is TZGDWGZSICUBPM-RRPNLBNLSA-N. The full InChI is InChI=1S/C31H47ClN4O4/c1-21(2)28(37)36(25-9-7-6-8-10-25)26-15-16-34(20-26)29(38)27(17-22-11-13-23(32)14-12-22)33-24-18-35(19-24)30(39)40-31(3,4)5/h11-14,21,24-27,33H,6-10,15-20H2,1-5H3/t26-,27+/m0/s1.

What are the key properties of tert-butyl 3-[[(2R)-3-(4-chlorophenyl)-1-[(3S)-3-[cyclohexyl(2-methylpropanoyl)amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]azetidine-1-carboxylate?

tert-butyl 3-[[(2R)-3-(4-chlorophenyl)-1-[(3S)-3-[cyclohexyl(2-methylpropanoyl)amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]azetidine-1-carboxylate has a molecular weight of 575.19 g/mol, XLogP of 4.88, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[(2R)-3-(4-chlorophenyl)-1-[(3S)-3-[cyclohexyl(2-methylpropanoyl)amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]azetidine-1-carboxylate is sourced from PubChem (CID 142684831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).