benzyl N-[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]-N-[(2S)-1-[(5-hydroxy-2,8-dimethylnonyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate

C38H49N5O5 — CID 70110101

About benzyl N-[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]-N-[(2S)-1-[(5-hydroxy-2,8-dimethylnonyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]-N-[(2S)-1-[(5-hydroxy-2,8-dimethylnonyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate (PubChem CID 70110101) has the molecular formula C38H49N5O5 and a molecular weight of 655.84 g/mol. Its IUPAC name is benzyl N-[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]-N-[(2S)-1-[(5-hydroxy-2,8-dimethylnonyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]-N-[(2S)-1-[(5-hydroxy-2,8-dimethylnonyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
• PubChem CID: 70110101
• Molecular Formula: C38H49N5O5
• Molecular Weight: 655.84 g/mol
• Exact Mass: 655.37
• IUPAC Name: benzyl N-[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]-N-[(2S)-1-[(5-hydroxy-2,8-dimethylnonyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
• SMILES: CC(C)CCC(O)CCC(C)CNC(=O)[C@H](Cc1cnc[nH]1)N(C(=O)OCc1ccccc1)C(=O)[C@@H](N)Cc1cccc2ccccc12
• InChI: InChI=1S/C38H49N5O5/c1-26(2)16-18-32(44)19-17-27(3)22-41-36(45)35(21-31-23-40-25-42-31)43(38(47)48-24-28-10-5-4-6-11-28)37(46)34(39)20-30-14-9-13-29-12-7-8-15-33(29)30/h4-15,23,25-27,32,34-35,44H,16-22,24,39H2,1-3H3,(H,40,42)(H,41,45)/t27?,32?,34-,35-/m0/s1
• InChIKey: HKVITUOQRQXYBX-YZSBJMSBSA-N
• XLogP: 5.54
• TPSA: 150.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.84
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]-N-[(2S)-1-[(5-hydroxy-2,8-dimethylnonyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]-N-[(2S)-1-[(5-hydroxy-2,8-dimethylnonyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate (CID 70110101) is benzyl N-[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]-N-[(2S)-1-[(5-hydroxy-2,8-dimethylnonyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]-N-[(2S)-1-[(5-hydroxy-2,8-dimethylnonyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]-N-[(2S)-1-[(5-hydroxy-2,8-dimethylnonyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate is CC(C)CCC(O)CCC(C)CNC(=O)[C@H](Cc1cnc[nH]1)N(C(=O)OCc1ccccc1)C(=O)[C@@H](N)Cc1cccc2ccccc12.

What is the InChIKey of benzyl N-[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]-N-[(2S)-1-[(5-hydroxy-2,8-dimethylnonyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate?

The InChIKey is HKVITUOQRQXYBX-YZSBJMSBSA-N. The full InChI is InChI=1S/C38H49N5O5/c1-26(2)16-18-32(44)19-17-27(3)22-41-36(45)35(21-31-23-40-25-42-31)43(38(47)48-24-28-10-5-4-6-11-28)37(46)34(39)20-30-14-9-13-29-12-7-8-15-33(29)30/h4-15,23,25-27,32,34-35,44H,16-22,24,39H2,1-3H3,(H,40,42)(H,41,45)/t27?,32?,34-,35-/m0/s1.

What are the key properties of benzyl N-[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]-N-[(2S)-1-[(5-hydroxy-2,8-dimethylnonyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate?

benzyl N-[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]-N-[(2S)-1-[(5-hydroxy-2,8-dimethylnonyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate has a molecular weight of 655.84 g/mol, XLogP of 5.54, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]-N-[(2S)-1-[(5-hydroxy-2,8-dimethylnonyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 70110101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).