benzyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[2-(tert-butylcarbamoyl)phenoxy]-3-hydroxy-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate

C33H40N4O7 — CID 503106

About benzyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[2-(tert-butylcarbamoyl)phenoxy]-3-hydroxy-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate

benzyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[2-(tert-butylcarbamoyl)phenoxy]-3-hydroxy-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 503106) has the molecular formula C33H40N4O7 and a molecular weight of 604.70 g/mol. Its IUPAC name is benzyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[2-(tert-butylcarbamoyl)phenoxy]-3-hydroxy-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[2-(tert-butylcarbamoyl)phenoxy]-3-hydroxy-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
• PubChem CID: 503106
• Molecular Formula: C33H40N4O7
• Molecular Weight: 604.70 g/mol
• Exact Mass: 604.29
• IUPAC Name: benzyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[2-(tert-butylcarbamoyl)phenoxy]-3-hydroxy-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
• SMILES: CC(C)(C)NC(=O)c1ccccc1OC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C33H40N4O7/c1-33(2,3)37-30(40)24-16-10-11-17-28(24)43-21-27(38)25(18-22-12-6-4-7-13-22)35-31(41)26(19-29(34)39)36-32(42)44-20-23-14-8-5-9-15-23/h4-17,25-27,38H,18-21H2,1-3H3,(H2,34,39)(H,35,41)(H,36,42)(H,37,40)/t25-,26-,27+/m0/s1
• InChIKey: CHOPBWGFXRZCKM-GMQQYTKMSA-N
• XLogP: 2.85
• TPSA: 169.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.70
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[2-(tert-butylcarbamoyl)phenoxy]-3-hydroxy-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[2-(tert-butylcarbamoyl)phenoxy]-3-hydroxy-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate (CID 503106) is benzyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[2-(tert-butylcarbamoyl)phenoxy]-3-hydroxy-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[2-(tert-butylcarbamoyl)phenoxy]-3-hydroxy-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[2-(tert-butylcarbamoyl)phenoxy]-3-hydroxy-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate is CC(C)(C)NC(=O)c1ccccc1OC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1.

What is the InChIKey of benzyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[2-(tert-butylcarbamoyl)phenoxy]-3-hydroxy-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate?

The InChIKey is CHOPBWGFXRZCKM-GMQQYTKMSA-N. The full InChI is InChI=1S/C33H40N4O7/c1-33(2,3)37-30(40)24-16-10-11-17-28(24)43-21-27(38)25(18-22-12-6-4-7-13-22)35-31(41)26(19-29(34)39)36-32(42)44-20-23-14-8-5-9-15-23/h4-17,25-27,38H,18-21H2,1-3H3,(H2,34,39)(H,35,41)(H,36,42)(H,37,40)/t25-,26-,27+/m0/s1.

What are the key properties of benzyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[2-(tert-butylcarbamoyl)phenoxy]-3-hydroxy-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate?

benzyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[2-(tert-butylcarbamoyl)phenoxy]-3-hydroxy-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 604.70 g/mol, XLogP of 2.85, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[2-(tert-butylcarbamoyl)phenoxy]-3-hydroxy-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 503106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).