benzyl N-[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-(3-morpholin-4-ylpropanoylamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C30H36N6O6 — CID 70491233

About benzyl N-[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-(3-morpholin-4-ylpropanoylamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-(3-morpholin-4-ylpropanoylamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 70491233) has the molecular formula C30H36N6O6 and a molecular weight of 576.65 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-(3-morpholin-4-ylpropanoylamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-(3-morpholin-4-ylpropanoylamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• PubChem CID: 70491233
• Molecular Formula: C30H36N6O6
• Molecular Weight: 576.65 g/mol
• Exact Mass: 576.27
• IUPAC Name: benzyl N-[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-(3-morpholin-4-ylpropanoylamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• SMILES: O=C(CCN1CCOCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C30H36N6O6/c37-27(11-12-36-13-15-41-16-14-36)35-29(39)26(18-24-19-31-21-32-24)33-28(38)25(17-22-7-3-1-4-8-22)34-30(40)42-20-23-9-5-2-6-10-23/h1-10,19,21,25-26H,11-18,20H2,(H,31,32)(H,33,38)(H,34,40)(H,35,37,39)/t25-,26-/m0/s1
• InChIKey: NGJTVTXAUNVEKO-UIOOFZCWSA-N
• XLogP: 1.34
• TPSA: 154.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.65
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-(3-morpholin-4-ylpropanoylamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-(3-morpholin-4-ylpropanoylamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 70491233) is benzyl N-[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-(3-morpholin-4-ylpropanoylamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-(3-morpholin-4-ylpropanoylamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-(3-morpholin-4-ylpropanoylamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is O=C(CCN1CCOCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1.

What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-(3-morpholin-4-ylpropanoylamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The InChIKey is NGJTVTXAUNVEKO-UIOOFZCWSA-N. The full InChI is InChI=1S/C30H36N6O6/c37-27(11-12-36-13-15-41-16-14-36)35-29(39)26(18-24-19-31-21-32-24)33-28(38)25(17-22-7-3-1-4-8-22)34-30(40)42-20-23-9-5-2-6-10-23/h1-10,19,21,25-26H,11-18,20H2,(H,31,32)(H,33,38)(H,34,40)(H,35,37,39)/t25-,26-/m0/s1.

What are the key properties of benzyl N-[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-(3-morpholin-4-ylpropanoylamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

benzyl N-[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-(3-morpholin-4-ylpropanoylamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 576.65 g/mol, XLogP of 1.34, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-(3-morpholin-4-ylpropanoylamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 70491233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).