tert-butyl (2S,4S)-4-amino-2-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]carbamoyl]pyrrolidine-1-carboxylate

C34H40ClN7O5S — CID 129279096

About tert-butyl (2S,4S)-4-amino-2-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S,4S)-4-amino-2-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 129279096) has the molecular formula C34H40ClN7O5S and a molecular weight of 694.26 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-amino-2-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,4S)-4-amino-2-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]carbamoyl]pyrrolidine-1-carboxylate
• PubChem CID: 129279096
• Molecular Formula: C34H40ClN7O5S
• Molecular Weight: 694.26 g/mol
• Exact Mass: 693.25
• IUPAC Name: tert-butyl (2S,4S)-4-amino-2-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]carbamoyl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C[C@@H](N)C[C@H]1C(=O)N[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)C1
• InChI: InChI=1S/C34H40ClN7O5S/c1-34(2,3)47-33(44)41-19-21(36)16-29(41)31(43)38-22-10-9-11-23(17-22)39-32-37-18-27(35)30(40-32)26-20-42(28-15-8-7-14-25(26)28)48(45,46)24-12-5-4-6-13-24/h4-8,12-15,18,20-23,29H,9-11,16-17,19,36H2,1-3H3,(H,38,43)(H,37,39,40)/t21-,22-,23+,29-/m0/s1
• InChIKey: AJZRRVWRZNZJFL-DGGNIJSCSA-N
• XLogP: 5.16
• TPSA: 161.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.26
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-amino-2-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]carbamoyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S,4S)-4-amino-2-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]carbamoyl]pyrrolidine-1-carboxylate (CID 129279096) is tert-butyl (2S,4S)-4-amino-2-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]carbamoyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,4S)-4-amino-2-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]carbamoyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,4S)-4-amino-2-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]carbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](N)C[C@H]1C(=O)N[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)C1.

What is the InChIKey of tert-butyl (2S,4S)-4-amino-2-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]carbamoyl]pyrrolidine-1-carboxylate?

The InChIKey is AJZRRVWRZNZJFL-DGGNIJSCSA-N. The full InChI is InChI=1S/C34H40ClN7O5S/c1-34(2,3)47-33(44)41-19-21(36)16-29(41)31(43)38-22-10-9-11-23(17-22)39-32-37-18-27(35)30(40-32)26-20-42(28-15-8-7-14-25(26)28)48(45,46)24-12-5-4-6-13-24/h4-8,12-15,18,20-23,29H,9-11,16-17,19,36H2,1-3H3,(H,38,43)(H,37,39,40)/t21-,22-,23+,29-/m0/s1.

What are the key properties of tert-butyl (2S,4S)-4-amino-2-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]carbamoyl]pyrrolidine-1-carboxylate?

tert-butyl (2S,4S)-4-amino-2-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 694.26 g/mol, XLogP of 5.16, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4S)-4-amino-2-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 129279096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).