[2-[[(2S)-3-(4-methoxyphenyl)-1-oxo-1-(1-phenylpropylamino)propan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]methylcarbamic acid

C30H32N4O6 — CID 70204094

About [2-[[(2S)-3-(4-methoxyphenyl)-1-oxo-1-(1-phenylpropylamino)propan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]methylcarbamic acid

[2-[[(2S)-3-(4-methoxyphenyl)-1-oxo-1-(1-phenylpropylamino)propan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]methylcarbamic acid (PubChem CID 70204094) has the molecular formula C30H32N4O6 and a molecular weight of 544.61 g/mol. Its IUPAC name is [2-[[(2S)-3-(4-methoxyphenyl)-1-oxo-1-(1-phenylpropylamino)propan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]methylcarbamic acid.

Molecular Properties

• Compound Name: [2-[[(2S)-3-(4-methoxyphenyl)-1-oxo-1-(1-phenylpropylamino)propan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]methylcarbamic acid
• PubChem CID: 70204094
• Molecular Formula: C30H32N4O6
• Molecular Weight: 544.61 g/mol
• Exact Mass: 544.23
• IUPAC Name: [2-[[(2S)-3-(4-methoxyphenyl)-1-oxo-1-(1-phenylpropylamino)propan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]methylcarbamic acid
• SMILES: CCC(NC(=O)[C@H](Cc1ccc(OC)cc1)Nc1nc2ccc(CNC(=O)O)c(C)c2c(=O)o1)c1ccccc1
• InChI: InChI=1S/C30H32N4O6/c1-4-23(20-8-6-5-7-9-20)32-27(35)25(16-19-10-13-22(39-3)14-11-19)34-29-33-24-15-12-21(17-31-30(37)38)18(2)26(24)28(36)40-29/h5-15,23,25,31H,4,16-17H2,1-3H3,(H,32,35)(H,33,34)(H,37,38)/t23?,25-/m0/s1
• InChIKey: SETJVLODWOAQAG-YNMFNDETSA-N
• XLogP: 4.56
• TPSA: 142.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.61
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-3-(4-methoxyphenyl)-1-oxo-1-(1-phenylpropylamino)propan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]methylcarbamic acid?

The IUPAC name of [2-[[(2S)-3-(4-methoxyphenyl)-1-oxo-1-(1-phenylpropylamino)propan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]methylcarbamic acid (CID 70204094) is [2-[[(2S)-3-(4-methoxyphenyl)-1-oxo-1-(1-phenylpropylamino)propan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]methylcarbamic acid.

What is the SMILES notation for [2-[[(2S)-3-(4-methoxyphenyl)-1-oxo-1-(1-phenylpropylamino)propan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]methylcarbamic acid?

The canonical SMILES for [2-[[(2S)-3-(4-methoxyphenyl)-1-oxo-1-(1-phenylpropylamino)propan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]methylcarbamic acid is CCC(NC(=O)[C@H](Cc1ccc(OC)cc1)Nc1nc2ccc(CNC(=O)O)c(C)c2c(=O)o1)c1ccccc1.

What is the InChIKey of [2-[[(2S)-3-(4-methoxyphenyl)-1-oxo-1-(1-phenylpropylamino)propan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]methylcarbamic acid?

The InChIKey is SETJVLODWOAQAG-YNMFNDETSA-N. The full InChI is InChI=1S/C30H32N4O6/c1-4-23(20-8-6-5-7-9-20)32-27(35)25(16-19-10-13-22(39-3)14-11-19)34-29-33-24-15-12-21(17-31-30(37)38)18(2)26(24)28(36)40-29/h5-15,23,25,31H,4,16-17H2,1-3H3,(H,32,35)(H,33,34)(H,37,38)/t23?,25-/m0/s1.

What are the key properties of [2-[[(2S)-3-(4-methoxyphenyl)-1-oxo-1-(1-phenylpropylamino)propan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]methylcarbamic acid?

[2-[[(2S)-3-(4-methoxyphenyl)-1-oxo-1-(1-phenylpropylamino)propan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]methylcarbamic acid has a molecular weight of 544.61 g/mol, XLogP of 4.56, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(2S)-3-(4-methoxyphenyl)-1-oxo-1-(1-phenylpropylamino)propan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]methylcarbamic acid is sourced from PubChem (CID 70204094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).