tert-butyl N-[(2R,3S,5S)-6-[[(2S)-1-(4-aminopiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate

C34H50N4O5 — CID 67875108

About tert-butyl N-[(2R,3S,5S)-6-[[(2S)-1-(4-aminopiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate

tert-butyl N-[(2R,3S,5S)-6-[[(2S)-1-(4-aminopiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate (PubChem CID 67875108) has the molecular formula C34H50N4O5 and a molecular weight of 594.80 g/mol. Its IUPAC name is tert-butyl N-[(2R,3S,5S)-6-[[(2S)-1-(4-aminopiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R,3S,5S)-6-[[(2S)-1-(4-aminopiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
• PubChem CID: 67875108
• Molecular Formula: C34H50N4O5
• Molecular Weight: 594.80 g/mol
• Exact Mass: 594.38
• IUPAC Name: tert-butyl N-[(2R,3S,5S)-6-[[(2S)-1-(4-aminopiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
• SMILES: CC(C)[C@H](NC(=O)[C@@H](Cc1ccccc1)C[C@H](O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N1CCC(N)CC1
• InChI: InChI=1S/C34H50N4O5/c1-23(2)30(32(41)38-18-16-27(35)17-19-38)37-31(40)26(20-24-12-8-6-9-13-24)22-29(39)28(21-25-14-10-7-11-15-25)36-33(42)43-34(3,4)5/h6-15,23,26-30,39H,16-22,35H2,1-5H3,(H,36,42)(H,37,40)/t26-,28+,29-,30-/m0/s1
• InChIKey: ZQORDGIMTGLUKT-FAPGNOQXSA-N
• XLogP: 3.82
• TPSA: 133.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.80
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3S,5S)-6-[[(2S)-1-(4-aminopiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2R,3S,5S)-6-[[(2S)-1-(4-aminopiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate (CID 67875108) is tert-butyl N-[(2R,3S,5S)-6-[[(2S)-1-(4-aminopiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2R,3S,5S)-6-[[(2S)-1-(4-aminopiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2R,3S,5S)-6-[[(2S)-1-(4-aminopiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate is CC(C)[C@H](NC(=O)[C@@H](Cc1ccccc1)C[C@H](O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N1CCC(N)CC1.

What is the InChIKey of tert-butyl N-[(2R,3S,5S)-6-[[(2S)-1-(4-aminopiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate?

The InChIKey is ZQORDGIMTGLUKT-FAPGNOQXSA-N. The full InChI is InChI=1S/C34H50N4O5/c1-23(2)30(32(41)38-18-16-27(35)17-19-38)37-31(40)26(20-24-12-8-6-9-13-24)22-29(39)28(21-25-14-10-7-11-15-25)36-33(42)43-34(3,4)5/h6-15,23,26-30,39H,16-22,35H2,1-5H3,(H,36,42)(H,37,40)/t26-,28+,29-,30-/m0/s1.

What are the key properties of tert-butyl N-[(2R,3S,5S)-6-[[(2S)-1-(4-aminopiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate?

tert-butyl N-[(2R,3S,5S)-6-[[(2S)-1-(4-aminopiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate has a molecular weight of 594.80 g/mol, XLogP of 3.82, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R,3S,5S)-6-[[(2S)-1-(4-aminopiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate is sourced from PubChem (CID 67875108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).