[(2S)-1-[[(2S)-1-amino-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-3-(1-bicyclo[1.1.1]pentanyl)-1-oxopropan-2-yl]carbamic acid

C23H32N4O6 — CID 154941170

About [(2S)-1-[[(2S)-1-amino-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-3-(1-bicyclo[1.1.1]pentanyl)-1-oxopropan-2-yl]carbamic acid

[(2S)-1-[[(2S)-1-amino-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-3-(1-bicyclo[1.1.1]pentanyl)-1-oxopropan-2-yl]carbamic acid (PubChem CID 154941170) has the molecular formula C23H32N4O6 and a molecular weight of 460.53 g/mol. Its IUPAC name is [(2S)-1-[[(2S)-1-amino-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-3-(1-bicyclo[1.1.1]pentanyl)-1-oxopropan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[[(2S)-1-amino-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-3-(1-bicyclo[1.1.1]pentanyl)-1-oxopropan-2-yl]carbamic acid
• PubChem CID: 154941170
• Molecular Formula: C23H32N4O6
• Molecular Weight: 460.53 g/mol
• Exact Mass: 460.23
• IUPAC Name: [(2S)-1-[[(2S)-1-amino-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-3-(1-bicyclo[1.1.1]pentanyl)-1-oxopropan-2-yl]carbamic acid
• SMILES: NC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)[C@H](CC12CC(C1)C2)NC(=O)O
• InChI: InChI=1S/C23H32N4O6/c24-19(28)17(8-4-5-9-25-22(32)33-14-15-6-2-1-3-7-15)26-20(29)18(27-21(30)31)13-23-10-16(11-23)12-23/h1-3,6-7,16-18,27H,4-5,8-14H2,(H2,24,28)(H,25,32)(H,26,29)(H,30,31)/t16?,17-,18-,23?/m0/s1
• InChIKey: UFPXRJKLGPLLBW-QKBUSNMPSA-N
• XLogP: 1.88
• TPSA: 159.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.53
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(2S)-1-amino-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-3-(1-bicyclo[1.1.1]pentanyl)-1-oxopropan-2-yl]carbamic acid?

The IUPAC name of [(2S)-1-[[(2S)-1-amino-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-3-(1-bicyclo[1.1.1]pentanyl)-1-oxopropan-2-yl]carbamic acid (CID 154941170) is [(2S)-1-[[(2S)-1-amino-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-3-(1-bicyclo[1.1.1]pentanyl)-1-oxopropan-2-yl]carbamic acid.

What is the SMILES notation for [(2S)-1-[[(2S)-1-amino-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-3-(1-bicyclo[1.1.1]pentanyl)-1-oxopropan-2-yl]carbamic acid?

The canonical SMILES for [(2S)-1-[[(2S)-1-amino-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-3-(1-bicyclo[1.1.1]pentanyl)-1-oxopropan-2-yl]carbamic acid is NC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)[C@H](CC12CC(C1)C2)NC(=O)O.

What is the InChIKey of [(2S)-1-[[(2S)-1-amino-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-3-(1-bicyclo[1.1.1]pentanyl)-1-oxopropan-2-yl]carbamic acid?

The InChIKey is UFPXRJKLGPLLBW-QKBUSNMPSA-N. The full InChI is InChI=1S/C23H32N4O6/c24-19(28)17(8-4-5-9-25-22(32)33-14-15-6-2-1-3-7-15)26-20(29)18(27-21(30)31)13-23-10-16(11-23)12-23/h1-3,6-7,16-18,27H,4-5,8-14H2,(H2,24,28)(H,25,32)(H,26,29)(H,30,31)/t16?,17-,18-,23?/m0/s1.

What are the key properties of [(2S)-1-[[(2S)-1-amino-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-3-(1-bicyclo[1.1.1]pentanyl)-1-oxopropan-2-yl]carbamic acid?

[(2S)-1-[[(2S)-1-amino-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-3-(1-bicyclo[1.1.1]pentanyl)-1-oxopropan-2-yl]carbamic acid has a molecular weight of 460.53 g/mol, XLogP of 1.88, 13 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[(2S)-1-amino-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-3-(1-bicyclo[1.1.1]pentanyl)-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 154941170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).