benzyl (2S)-2-[[(2S)-2-methyl-1-[[(2R)-2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate

C29H44N4O7 — CID 102350856

About benzyl (2S)-2-[[(2S)-2-methyl-1-[[(2R)-2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate

benzyl (2S)-2-[[(2S)-2-methyl-1-[[(2R)-2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 102350856) has the molecular formula C29H44N4O7 and a molecular weight of 560.69 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2S)-2-methyl-1-[[(2R)-2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[[(2S)-2-methyl-1-[[(2R)-2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
• PubChem CID: 102350856
• Molecular Formula: C29H44N4O7
• Molecular Weight: 560.69 g/mol
• Exact Mass: 560.32
• IUPAC Name: benzyl (2S)-2-[[(2S)-2-methyl-1-[[(2R)-2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
• SMILES: CC[C@@](C)(NC(=O)[C@](C)(CC)NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)NCC(=O)OC(C)(C)C
• InChI: InChI=1S/C29H44N4O7/c1-8-28(6,24(36)30-18-22(34)40-27(3,4)5)32-25(37)29(7,9-2)31-23(35)21-16-13-17-33(21)26(38)39-19-20-14-11-10-12-15-20/h10-12,14-15,21H,8-9,13,16-19H2,1-7H3,(H,30,36)(H,31,35)(H,32,37)/t21-,28+,29-/m0/s1
• InChIKey: IJLHRCDETCVDGV-WSZKRTDOSA-N
• XLogP: 2.82
• TPSA: 143.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.69
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(2S)-2-methyl-1-[[(2R)-2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?

The IUPAC name of benzyl (2S)-2-[[(2S)-2-methyl-1-[[(2R)-2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate (CID 102350856) is benzyl (2S)-2-[[(2S)-2-methyl-1-[[(2R)-2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for benzyl (2S)-2-[[(2S)-2-methyl-1-[[(2R)-2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?

The canonical SMILES for benzyl (2S)-2-[[(2S)-2-methyl-1-[[(2R)-2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate is CC[C@@](C)(NC(=O)[C@](C)(CC)NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)NCC(=O)OC(C)(C)C.

What is the InChIKey of benzyl (2S)-2-[[(2S)-2-methyl-1-[[(2R)-2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?

The InChIKey is IJLHRCDETCVDGV-WSZKRTDOSA-N. The full InChI is InChI=1S/C29H44N4O7/c1-8-28(6,24(36)30-18-22(34)40-27(3,4)5)32-25(37)29(7,9-2)31-23(35)21-16-13-17-33(21)26(38)39-19-20-14-11-10-12-15-20/h10-12,14-15,21H,8-9,13,16-19H2,1-7H3,(H,30,36)(H,31,35)(H,32,37)/t21-,28+,29-/m0/s1.

What are the key properties of benzyl (2S)-2-[[(2S)-2-methyl-1-[[(2R)-2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?

benzyl (2S)-2-[[(2S)-2-methyl-1-[[(2R)-2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 560.69 g/mol, XLogP of 2.82, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[[(2S)-2-methyl-1-[[(2R)-2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 102350856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).