benzyl N-[(2S)-1-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]-[(2S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate

C46H50N6O6 — CID 70486221

About benzyl N-[(2S)-1-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]-[(2S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]-[(2S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate (PubChem CID 70486221) has the molecular formula C46H50N6O6 and a molecular weight of 782.94 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]-[(2S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]-[(2S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
• PubChem CID: 70486221
• Molecular Formula: C46H50N6O6
• Molecular Weight: 782.94 g/mol
• Exact Mass: 782.38
• IUPAC Name: benzyl N-[(2S)-1-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]-[(2S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
• SMILES: CC(C)C[C@@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)N(C(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1)C(=O)[C@@H](N)Cc1cccc2ccccc12
• InChI: InChI=1S/C46H50N6O6/c1-30(2)22-37(27-53)50-43(54)42(25-36-26-48-29-49-36)52(44(55)40(47)23-34-18-10-16-32-14-6-8-20-38(32)34)45(56)41(51-46(57)58-28-31-12-4-3-5-13-31)24-35-19-11-17-33-15-7-9-21-39(33)35/h3-21,26,29-30,37,40-42,53H,22-25,27-28,47H2,1-2H3,(H,48,49)(H,50,54)(H,51,57)/t37-,40-,41-,42-/m0/s1
• InChIKey: DMOAEZQNRSVNSJ-HPSVALOHSA-N
• XLogP: 5.61
• TPSA: 179.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.94
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]-[(2S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-1-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]-[(2S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate (CID 70486221) is benzyl N-[(2S)-1-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]-[(2S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-1-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]-[(2S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-1-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]-[(2S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate is CC(C)C[C@@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)N(C(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1)C(=O)[C@@H](N)Cc1cccc2ccccc12.

What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]-[(2S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate?

The InChIKey is DMOAEZQNRSVNSJ-HPSVALOHSA-N. The full InChI is InChI=1S/C46H50N6O6/c1-30(2)22-37(27-53)50-43(54)42(25-36-26-48-29-49-36)52(44(55)40(47)23-34-18-10-16-32-14-6-8-20-38(32)34)45(56)41(51-46(57)58-28-31-12-4-3-5-13-31)24-35-19-11-17-33-15-7-9-21-39(33)35/h3-21,26,29-30,37,40-42,53H,22-25,27-28,47H2,1-2H3,(H,48,49)(H,50,54)(H,51,57)/t37-,40-,41-,42-/m0/s1.

What are the key properties of benzyl N-[(2S)-1-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]-[(2S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate?

benzyl N-[(2S)-1-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]-[(2S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate has a molecular weight of 782.94 g/mol, XLogP of 5.61, 17 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)-2-amino-3-naphthalen-1-ylpropanoyl]-[(2S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 70486221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).