tert-butyl N-[2-[[(2S)-3-(3,5-diiodo-4-methoxyphenyl)-1-[methyl(2-piperidin-1-ylethyl)amino]-1-oxopropan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate

C32H41I2N5O6 — CID 91314686

About tert-butyl N-[2-[[(2S)-3-(3,5-diiodo-4-methoxyphenyl)-1-[methyl(2-piperidin-1-ylethyl)amino]-1-oxopropan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate

tert-butyl N-[2-[[(2S)-3-(3,5-diiodo-4-methoxyphenyl)-1-[methyl(2-piperidin-1-ylethyl)amino]-1-oxopropan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate (PubChem CID 91314686) has the molecular formula C32H41I2N5O6 and a molecular weight of 845.52 g/mol. Its IUPAC name is tert-butyl N-[2-[[(2S)-3-(3,5-diiodo-4-methoxyphenyl)-1-[methyl(2-piperidin-1-ylethyl)amino]-1-oxopropan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[(2S)-3-(3,5-diiodo-4-methoxyphenyl)-1-[methyl(2-piperidin-1-ylethyl)amino]-1-oxopropan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate
• PubChem CID: 91314686
• Molecular Formula: C32H41I2N5O6
• Molecular Weight: 845.52 g/mol
• Exact Mass: 845.11
• IUPAC Name: tert-butyl N-[2-[[(2S)-3-(3,5-diiodo-4-methoxyphenyl)-1-[methyl(2-piperidin-1-ylethyl)amino]-1-oxopropan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate
• SMILES: COc1c(I)cc(C[C@H](Nc2nc3ccc(NC(=O)OC(C)(C)C)c(C)c3c(=O)o2)C(=O)N(C)CCN2CCCCC2)cc1I
• InChI: InChI=1S/C32H41I2N5O6/c1-19-23(37-31(42)45-32(2,3)4)10-11-24-26(19)29(41)44-30(35-24)36-25(18-20-16-21(33)27(43-6)22(34)17-20)28(40)38(5)14-15-39-12-8-7-9-13-39/h10-11,16-17,25H,7-9,12-15,18H2,1-6H3,(H,35,36)(H,37,42)/t25-/m0/s1
• InChIKey: NPJQZJCKXOQQJT-VWLOTQADSA-N
• XLogP: 6.03
• TPSA: 126.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.52
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[(2S)-3-(3,5-diiodo-4-methoxyphenyl)-1-[methyl(2-piperidin-1-ylethyl)amino]-1-oxopropan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate?

The IUPAC name of tert-butyl N-[2-[[(2S)-3-(3,5-diiodo-4-methoxyphenyl)-1-[methyl(2-piperidin-1-ylethyl)amino]-1-oxopropan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate (CID 91314686) is tert-butyl N-[2-[[(2S)-3-(3,5-diiodo-4-methoxyphenyl)-1-[methyl(2-piperidin-1-ylethyl)amino]-1-oxopropan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[(2S)-3-(3,5-diiodo-4-methoxyphenyl)-1-[methyl(2-piperidin-1-ylethyl)amino]-1-oxopropan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[(2S)-3-(3,5-diiodo-4-methoxyphenyl)-1-[methyl(2-piperidin-1-ylethyl)amino]-1-oxopropan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate is COc1c(I)cc(C[C@H](Nc2nc3ccc(NC(=O)OC(C)(C)C)c(C)c3c(=O)o2)C(=O)N(C)CCN2CCCCC2)cc1I.

What is the InChIKey of tert-butyl N-[2-[[(2S)-3-(3,5-diiodo-4-methoxyphenyl)-1-[methyl(2-piperidin-1-ylethyl)amino]-1-oxopropan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate?

The InChIKey is NPJQZJCKXOQQJT-VWLOTQADSA-N. The full InChI is InChI=1S/C32H41I2N5O6/c1-19-23(37-31(42)45-32(2,3)4)10-11-24-26(19)29(41)44-30(35-24)36-25(18-20-16-21(33)27(43-6)22(34)17-20)28(40)38(5)14-15-39-12-8-7-9-13-39/h10-11,16-17,25H,7-9,12-15,18H2,1-6H3,(H,35,36)(H,37,42)/t25-/m0/s1.

What are the key properties of tert-butyl N-[2-[[(2S)-3-(3,5-diiodo-4-methoxyphenyl)-1-[methyl(2-piperidin-1-ylethyl)amino]-1-oxopropan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate?

tert-butyl N-[2-[[(2S)-3-(3,5-diiodo-4-methoxyphenyl)-1-[methyl(2-piperidin-1-ylethyl)amino]-1-oxopropan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate has a molecular weight of 845.52 g/mol, XLogP of 6.03, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[(2S)-3-(3,5-diiodo-4-methoxyphenyl)-1-[methyl(2-piperidin-1-ylethyl)amino]-1-oxopropan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 91314686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).