benzyl N-[(2S)-1-[[(2S)-1-[[3-hydroxy-6-methyl-1-oxo-1-(2-pyridin-2-ylethylamino)heptan-4-yl]amino]-1-oxo-3-pyridin-2-ylpropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate

C44H50N6O6 — CID 70428838

About benzyl N-[(2S)-1-[[(2S)-1-[[3-hydroxy-6-methyl-1-oxo-1-(2-pyridin-2-ylethylamino)heptan-4-yl]amino]-1-oxo-3-pyridin-2-ylpropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2S)-1-[[3-hydroxy-6-methyl-1-oxo-1-(2-pyridin-2-ylethylamino)heptan-4-yl]amino]-1-oxo-3-pyridin-2-ylpropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate (PubChem CID 70428838) has the molecular formula C44H50N6O6 and a molecular weight of 758.92 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-1-[[3-hydroxy-6-methyl-1-oxo-1-(2-pyridin-2-ylethylamino)heptan-4-yl]amino]-1-oxo-3-pyridin-2-ylpropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-[[(2S)-1-[[3-hydroxy-6-methyl-1-oxo-1-(2-pyridin-2-ylethylamino)heptan-4-yl]amino]-1-oxo-3-pyridin-2-ylpropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
• PubChem CID: 70428838
• Molecular Formula: C44H50N6O6
• Molecular Weight: 758.92 g/mol
• Exact Mass: 758.38
• IUPAC Name: benzyl N-[(2S)-1-[[(2S)-1-[[3-hydroxy-6-methyl-1-oxo-1-(2-pyridin-2-ylethylamino)heptan-4-yl]amino]-1-oxo-3-pyridin-2-ylpropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
• SMILES: CC(C)CC(NC(=O)[C@H](Cc1ccccn1)NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1)C(O)CC(=O)NCCc1ccccn1
• InChI: InChI=1S/C44H50N6O6/c1-30(2)25-37(40(51)28-41(52)47-24-21-34-18-8-10-22-45-34)48-43(54)39(27-35-19-9-11-23-46-35)49-42(53)38(50-44(55)56-29-31-13-4-3-5-14-31)26-33-17-12-16-32-15-6-7-20-36(32)33/h3-20,22-23,30,37-40,51H,21,24-29H2,1-2H3,(H,47,52)(H,48,54)(H,49,53)(H,50,55)/t37?,38-,39-,40?/m0/s1
• InChIKey: YLPRDSLXFSZTLD-BLFWJTLLSA-N
• XLogP: 4.84
• TPSA: 171.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	758.92
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[[3-hydroxy-6-methyl-1-oxo-1-(2-pyridin-2-ylethylamino)heptan-4-yl]amino]-1-oxo-3-pyridin-2-ylpropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[[3-hydroxy-6-methyl-1-oxo-1-(2-pyridin-2-ylethylamino)heptan-4-yl]amino]-1-oxo-3-pyridin-2-ylpropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate (CID 70428838) is benzyl N-[(2S)-1-[[(2S)-1-[[3-hydroxy-6-methyl-1-oxo-1-(2-pyridin-2-ylethylamino)heptan-4-yl]amino]-1-oxo-3-pyridin-2-ylpropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-1-[[(2S)-1-[[3-hydroxy-6-methyl-1-oxo-1-(2-pyridin-2-ylethylamino)heptan-4-yl]amino]-1-oxo-3-pyridin-2-ylpropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-1-[[(2S)-1-[[3-hydroxy-6-methyl-1-oxo-1-(2-pyridin-2-ylethylamino)heptan-4-yl]amino]-1-oxo-3-pyridin-2-ylpropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate is CC(C)CC(NC(=O)[C@H](Cc1ccccn1)NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1)C(O)CC(=O)NCCc1ccccn1.

What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-1-[[3-hydroxy-6-methyl-1-oxo-1-(2-pyridin-2-ylethylamino)heptan-4-yl]amino]-1-oxo-3-pyridin-2-ylpropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate?

The InChIKey is YLPRDSLXFSZTLD-BLFWJTLLSA-N. The full InChI is InChI=1S/C44H50N6O6/c1-30(2)25-37(40(51)28-41(52)47-24-21-34-18-8-10-22-45-34)48-43(54)39(27-35-19-9-11-23-46-35)49-42(53)38(50-44(55)56-29-31-13-4-3-5-14-31)26-33-17-12-16-32-15-6-7-20-36(32)33/h3-20,22-23,30,37-40,51H,21,24-29H2,1-2H3,(H,47,52)(H,48,54)(H,49,53)(H,50,55)/t37?,38-,39-,40?/m0/s1.

What are the key properties of benzyl N-[(2S)-1-[[(2S)-1-[[3-hydroxy-6-methyl-1-oxo-1-(2-pyridin-2-ylethylamino)heptan-4-yl]amino]-1-oxo-3-pyridin-2-ylpropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate?

benzyl N-[(2S)-1-[[(2S)-1-[[3-hydroxy-6-methyl-1-oxo-1-(2-pyridin-2-ylethylamino)heptan-4-yl]amino]-1-oxo-3-pyridin-2-ylpropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate has a molecular weight of 758.92 g/mol, XLogP of 4.84, 19 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-1-[[(2S)-1-[[3-hydroxy-6-methyl-1-oxo-1-(2-pyridin-2-ylethylamino)heptan-4-yl]amino]-1-oxo-3-pyridin-2-ylpropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 70428838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).