benzyl N-[(2S)-4-amino-1-[[(2S)-1-[(2-amino-2-oxoethyl)-methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate

C23H28N6O6 — CID 171747786

About benzyl N-[(2S)-4-amino-1-[[(2S)-1-[(2-amino-2-oxoethyl)-methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate

benzyl N-[(2S)-4-amino-1-[[(2S)-1-[(2-amino-2-oxoethyl)-methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 171747786) has the molecular formula C23H28N6O6 and a molecular weight of 484.51 g/mol. Its IUPAC name is benzyl N-[(2S)-4-amino-1-[[(2S)-1-[(2-amino-2-oxoethyl)-methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-4-amino-1-[[(2S)-1-[(2-amino-2-oxoethyl)-methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
• PubChem CID: 171747786
• Molecular Formula: C23H28N6O6
• Molecular Weight: 484.51 g/mol
• Exact Mass: 484.21
• IUPAC Name: benzyl N-[(2S)-4-amino-1-[[(2S)-1-[(2-amino-2-oxoethyl)-methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
• SMILES: CN(CC(N)=O)C(=O)[C@H](Cc1cccnc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C23H28N6O6/c1-29(13-20(25)31)22(33)18(10-16-8-5-9-26-12-16)27-21(32)17(11-19(24)30)28-23(34)35-14-15-6-3-2-4-7-15/h2-9,12,17-18H,10-11,13-14H2,1H3,(H2,24,30)(H2,25,31)(H,27,32)(H,28,34)/t17-,18-/m0/s1
• InChIKey: RRVCSUHYEYYYGV-ROUUACIJSA-N
• XLogP: -0.78
• TPSA: 186.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.51
LogP ≤ 5	-0.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-4-amino-1-[[(2S)-1-[(2-amino-2-oxoethyl)-methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-4-amino-1-[[(2S)-1-[(2-amino-2-oxoethyl)-methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate (CID 171747786) is benzyl N-[(2S)-4-amino-1-[[(2S)-1-[(2-amino-2-oxoethyl)-methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-4-amino-1-[[(2S)-1-[(2-amino-2-oxoethyl)-methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-4-amino-1-[[(2S)-1-[(2-amino-2-oxoethyl)-methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate is CN(CC(N)=O)C(=O)[C@H](Cc1cccnc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1.

What is the InChIKey of benzyl N-[(2S)-4-amino-1-[[(2S)-1-[(2-amino-2-oxoethyl)-methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate?

The InChIKey is RRVCSUHYEYYYGV-ROUUACIJSA-N. The full InChI is InChI=1S/C23H28N6O6/c1-29(13-20(25)31)22(33)18(10-16-8-5-9-26-12-16)27-21(32)17(11-19(24)30)28-23(34)35-14-15-6-3-2-4-7-15/h2-9,12,17-18H,10-11,13-14H2,1H3,(H2,24,30)(H2,25,31)(H,27,32)(H,28,34)/t17-,18-/m0/s1.

What are the key properties of benzyl N-[(2S)-4-amino-1-[[(2S)-1-[(2-amino-2-oxoethyl)-methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate?

benzyl N-[(2S)-4-amino-1-[[(2S)-1-[(2-amino-2-oxoethyl)-methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 484.51 g/mol, XLogP of -0.78, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-4-amino-1-[[(2S)-1-[(2-amino-2-oxoethyl)-methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 171747786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).