benzyl N-[(2S)-5-amino-1-[(2S,4S)-4-amino-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate

C28H37N5O4 — CID 70927247

About benzyl N-[(2S)-5-amino-1-[(2S,4S)-4-amino-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate

benzyl N-[(2S)-5-amino-1-[(2S,4S)-4-amino-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate (PubChem CID 70927247) has the molecular formula C28H37N5O4 and a molecular weight of 507.64 g/mol. Its IUPAC name is benzyl N-[(2S)-5-amino-1-[(2S,4S)-4-amino-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-5-amino-1-[(2S,4S)-4-amino-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate
• PubChem CID: 70927247
• Molecular Formula: C28H37N5O4
• Molecular Weight: 507.64 g/mol
• Exact Mass: 507.28
• IUPAC Name: benzyl N-[(2S)-5-amino-1-[(2S,4S)-4-amino-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate
• SMILES: NCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1C[C@@H](N)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21
• InChI: InChI=1S/C28H37N5O4/c29-15-7-14-24(32-28(36)37-18-19-8-2-1-3-9-19)27(35)33-17-21(30)16-25(33)26(34)31-23-13-6-11-20-10-4-5-12-22(20)23/h1-5,8-10,12,21,23-25H,6-7,11,13-18,29-30H2,(H,31,34)(H,32,36)/t21-,23+,24-,25-/m0/s1
• InChIKey: BKTUBOYJVHKEIX-VHXCZSFDSA-N
• XLogP: 2.14
• TPSA: 139.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.64
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-5-amino-1-[(2S,4S)-4-amino-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-5-amino-1-[(2S,4S)-4-amino-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate (CID 70927247) is benzyl N-[(2S)-5-amino-1-[(2S,4S)-4-amino-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-5-amino-1-[(2S,4S)-4-amino-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-5-amino-1-[(2S,4S)-4-amino-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate is NCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1C[C@@H](N)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21.

What is the InChIKey of benzyl N-[(2S)-5-amino-1-[(2S,4S)-4-amino-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate?

The InChIKey is BKTUBOYJVHKEIX-VHXCZSFDSA-N. The full InChI is InChI=1S/C28H37N5O4/c29-15-7-14-24(32-28(36)37-18-19-8-2-1-3-9-19)27(35)33-17-21(30)16-25(33)26(34)31-23-13-6-11-20-10-4-5-12-22(20)23/h1-5,8-10,12,21,23-25H,6-7,11,13-18,29-30H2,(H,31,34)(H,32,36)/t21-,23+,24-,25-/m0/s1.

What are the key properties of benzyl N-[(2S)-5-amino-1-[(2S,4S)-4-amino-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate?

benzyl N-[(2S)-5-amino-1-[(2S,4S)-4-amino-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate has a molecular weight of 507.64 g/mol, XLogP of 2.14, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-5-amino-1-[(2S,4S)-4-amino-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 70927247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).