benzyl N-[4-amino-1-[[4-[[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate

C35H43N5O7 — CID 20978809

About benzyl N-[4-amino-1-[[4-[[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate

benzyl N-[4-amino-1-[[4-[[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 20978809) has the molecular formula C35H43N5O7 and a molecular weight of 645.76 g/mol. Its IUPAC name is benzyl N-[4-amino-1-[[4-[[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[4-amino-1-[[4-[[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
• PubChem CID: 20978809
• Molecular Formula: C35H43N5O7
• Molecular Weight: 645.76 g/mol
• Exact Mass: 645.32
• IUPAC Name: benzyl N-[4-amino-1-[[4-[[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
• SMILES: CC(C)(C)NC(=O)C(Cc1ccccc1)NC(=O)C(O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C35H43N5O7/c1-35(2,3)40-32(44)27(20-24-15-9-5-10-16-24)38-33(45)30(42)26(19-23-13-7-4-8-14-23)37-31(43)28(21-29(36)41)39-34(46)47-22-25-17-11-6-12-18-25/h4-18,26-28,30,42H,19-22H2,1-3H3,(H2,36,41)(H,37,43)(H,38,45)(H,39,46)(H,40,44)
• InChIKey: QQARDNXLIZGFLG-UHFFFAOYSA-N
• XLogP: 1.89
• TPSA: 188.95 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.76
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of benzyl N-[4-amino-1-[[4-[[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate (CID 20978809) is benzyl N-[4-amino-1-[[4-[[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate.

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

The canonical SMILES for benzyl N-[4-amino-1-[[4-[[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate is CC(C)(C)NC(=O)C(Cc1ccccc1)NC(=O)C(O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)OCc1ccccc1.

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

The InChIKey is QQARDNXLIZGFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N5O7/c1-35(2,3)40-32(44)27(20-24-15-9-5-10-16-24)38-33(45)30(42)26(19-23-13-7-4-8-14-23)37-31(43)28(21-29(36)41)39-34(46)47-22-25-17-11-6-12-18-25/h4-18,26-28,30,42H,19-22H2,1-3H3,(H2,36,41)(H,37,43)(H,38,45)(H,39,46)(H,40,44).

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

benzyl N-[4-amino-1-[[4-[[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 645.76 g/mol, XLogP of 1.89, 15 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[4-amino-1-[[4-[[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 20978809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).