[2-[[(2S)-1-[[(2S)-1,1-bis(3,4-dimethoxyphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate

C33H41N3O9 — CID 162758713

About [2-[[(2S)-1-[[(2S)-1,1-bis(3,4-dimethoxyphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate

[2-[[(2S)-1-[[(2S)-1,1-bis(3,4-dimethoxyphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate (PubChem CID 162758713) has the molecular formula C33H41N3O9 and a molecular weight of 623.70 g/mol. Its IUPAC name is [2-[[(2S)-1-[[(2S)-1,1-bis(3,4-dimethoxyphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate.

Molecular Properties

• Compound Name: [2-[[(2S)-1-[[(2S)-1,1-bis(3,4-dimethoxyphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate
• PubChem CID: 162758713
• Molecular Formula: C33H41N3O9
• Molecular Weight: 623.70 g/mol
• Exact Mass: 623.28
• IUPAC Name: [2-[[(2S)-1-[[(2S)-1,1-bis(3,4-dimethoxyphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate
• SMILES: COc1ccc(C(c2ccc(OC)c(OC)c2)[C@H](C)NC(=O)[C@H](C)NC(=O)c2nccc(OC)c2OC(=O)C(C)C)cc1OC
• InChI: InChI=1S/C33H41N3O9/c1-18(2)33(39)45-30-25(42-7)14-15-34-29(30)32(38)36-20(4)31(37)35-19(3)28(21-10-12-23(40-5)26(16-21)43-8)22-11-13-24(41-6)27(17-22)44-9/h10-20,28H,1-9H3,(H,35,37)(H,36,38)/t19-,20-/m0/s1
• InChIKey: ZARGEWUALDGPOG-PMACEKPBSA-N
• XLogP: 4.14
• TPSA: 143.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.70
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-1-[[(2S)-1,1-bis(3,4-dimethoxyphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate?

The IUPAC name of [2-[[(2S)-1-[[(2S)-1,1-bis(3,4-dimethoxyphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate (CID 162758713) is [2-[[(2S)-1-[[(2S)-1,1-bis(3,4-dimethoxyphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate.

What is the SMILES notation for [2-[[(2S)-1-[[(2S)-1,1-bis(3,4-dimethoxyphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate?

The canonical SMILES for [2-[[(2S)-1-[[(2S)-1,1-bis(3,4-dimethoxyphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate is COc1ccc(C(c2ccc(OC)c(OC)c2)[C@H](C)NC(=O)[C@H](C)NC(=O)c2nccc(OC)c2OC(=O)C(C)C)cc1OC.

What is the InChIKey of [2-[[(2S)-1-[[(2S)-1,1-bis(3,4-dimethoxyphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate?

The InChIKey is ZARGEWUALDGPOG-PMACEKPBSA-N. The full InChI is InChI=1S/C33H41N3O9/c1-18(2)33(39)45-30-25(42-7)14-15-34-29(30)32(38)36-20(4)31(37)35-19(3)28(21-10-12-23(40-5)26(16-21)43-8)22-11-13-24(41-6)27(17-22)44-9/h10-20,28H,1-9H3,(H,35,37)(H,36,38)/t19-,20-/m0/s1.

What are the key properties of [2-[[(2S)-1-[[(2S)-1,1-bis(3,4-dimethoxyphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate?

[2-[[(2S)-1-[[(2S)-1,1-bis(3,4-dimethoxyphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate has a molecular weight of 623.70 g/mol, XLogP of 4.14, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(2S)-1-[[(2S)-1,1-bis(3,4-dimethoxyphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate is sourced from PubChem (CID 162758713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).