[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-methylpropanoate

C35H43N3O5 — CID 162758675

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-methylpropanoate

[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-methylpropanoate (PubChem CID 162758675) has the molecular formula C35H43N3O5 and a molecular weight of 585.75 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-methylpropanoate.

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-methylpropanoate
• PubChem CID: 162758675
• Molecular Formula: C35H43N3O5
• Molecular Weight: 585.75 g/mol
• Exact Mass: 585.32
• 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-methylpropanoate
• 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)C(C)C
• InChI: InChI=1S/C35H43N3O5/c1-20(2)25-12-10-14-27(18-25)30(28-15-11-13-26(19-28)21(3)4)23(7)37-33(39)24(8)38-34(40)31-32(43-35(41)22(5)6)29(42-9)16-17-36-31/h10-22,24H,1-9H3,(H,37,39)(H,38,40)/t24-/m0/s1
• InChIKey: BMHDBPSRSJQKRP-DEOSSOPVSA-N
• XLogP: 6.61
• TPSA: 106.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.75
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-methylpropanoate?

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-methylpropanoate (CID 162758675) 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-methylpropanoate.

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-methylpropanoate?

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-methylpropanoate 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)C(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-methylpropanoate?

The InChIKey is BMHDBPSRSJQKRP-DEOSSOPVSA-N. The full InChI is InChI=1S/C35H43N3O5/c1-20(2)25-12-10-14-27(18-25)30(28-15-11-13-26(19-28)21(3)4)23(7)37-33(39)24(8)38-34(40)31-32(43-35(41)22(5)6)29(42-9)16-17-36-31/h10-22,24H,1-9H3,(H,37,39)(H,38,40)/t24-/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-methylpropanoate?

[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-methylpropanoate has a molecular weight of 585.75 g/mol, XLogP of 6.61, 11 rotatable bonds, 2 hydrogen bond donors, and 6 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-methylpropanoate is sourced from PubChem (CID 162758675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).