[2-[[(2S)-1-[1,1-bis(3-propan-2-ylphenyl)prop-1-en-2-ylamino]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropyl carbonate

C36H45N3O6 — CID 162758758

About [2-[[(2S)-1-[1,1-bis(3-propan-2-ylphenyl)prop-1-en-2-ylamino]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropyl carbonate

[2-[[(2S)-1-[1,1-bis(3-propan-2-ylphenyl)prop-1-en-2-ylamino]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropyl carbonate (PubChem CID 162758758) has the molecular formula C36H45N3O6 and a molecular weight of 615.77 g/mol. Its IUPAC name is [2-[[(2S)-1-[1,1-bis(3-propan-2-ylphenyl)prop-1-en-2-ylamino]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropyl carbonate.

Molecular Properties

• Compound Name: [2-[[(2S)-1-[1,1-bis(3-propan-2-ylphenyl)prop-1-en-2-ylamino]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropyl carbonate
• PubChem CID: 162758758
• Molecular Formula: C36H45N3O6
• Molecular Weight: 615.77 g/mol
• Exact Mass: 615.33
• IUPAC Name: [2-[[(2S)-1-[1,1-bis(3-propan-2-ylphenyl)prop-1-en-2-ylamino]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropyl carbonate
• SMILES: COc1ccnc(C(=O)N[C@@H](C)C(=O)NC(C)=C(c2cccc(C(C)C)c2)c2cccc(C(C)C)c2)c1OC(=O)OCC(C)C
• InChI: InChI=1S/C36H45N3O6/c1-21(2)20-44-36(42)45-33-30(43-9)16-17-37-32(33)35(41)39-25(8)34(40)38-24(7)31(28-14-10-12-26(18-28)22(3)4)29-15-11-13-27(19-29)23(5)6/h10-19,21-23,25H,20H2,1-9H3,(H,38,40)(H,39,41)/t25-/m0/s1
• InChIKey: UYJLWAGEANCUFA-VWLOTQADSA-N
• XLogP: 7.22
• TPSA: 115.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.77
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-1-[1,1-bis(3-propan-2-ylphenyl)prop-1-en-2-ylamino]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropyl carbonate?

The IUPAC name of [2-[[(2S)-1-[1,1-bis(3-propan-2-ylphenyl)prop-1-en-2-ylamino]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropyl carbonate (CID 162758758) is [2-[[(2S)-1-[1,1-bis(3-propan-2-ylphenyl)prop-1-en-2-ylamino]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropyl carbonate.

What is the SMILES notation for [2-[[(2S)-1-[1,1-bis(3-propan-2-ylphenyl)prop-1-en-2-ylamino]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropyl carbonate?

The canonical SMILES for [2-[[(2S)-1-[1,1-bis(3-propan-2-ylphenyl)prop-1-en-2-ylamino]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropyl carbonate is COc1ccnc(C(=O)N[C@@H](C)C(=O)NC(C)=C(c2cccc(C(C)C)c2)c2cccc(C(C)C)c2)c1OC(=O)OCC(C)C.

What is the InChIKey of [2-[[(2S)-1-[1,1-bis(3-propan-2-ylphenyl)prop-1-en-2-ylamino]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropyl carbonate?

The InChIKey is UYJLWAGEANCUFA-VWLOTQADSA-N. The full InChI is InChI=1S/C36H45N3O6/c1-21(2)20-44-36(42)45-33-30(43-9)16-17-37-32(33)35(41)39-25(8)34(40)38-24(7)31(28-14-10-12-26(18-28)22(3)4)29-15-11-13-27(19-29)23(5)6/h10-19,21-23,25H,20H2,1-9H3,(H,38,40)(H,39,41)/t25-/m0/s1.

What are the key properties of [2-[[(2S)-1-[1,1-bis(3-propan-2-ylphenyl)prop-1-en-2-ylamino]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropyl carbonate?

[2-[[(2S)-1-[1,1-bis(3-propan-2-ylphenyl)prop-1-en-2-ylamino]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropyl carbonate has a molecular weight of 615.77 g/mol, XLogP of 7.22, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(2S)-1-[1,1-bis(3-propan-2-ylphenyl)prop-1-en-2-ylamino]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropyl carbonate is sourced from PubChem (CID 162758758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).