[2-[[(2S)-1-[[(2S)-1,1-bis(3,4-dimethoxyphenyl)propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] ethyl carbonate

C35H45N3O10 — CID 162758831

About [2-[[(2S)-1-[[(2S)-1,1-bis(3,4-dimethoxyphenyl)propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] ethyl carbonate

[2-[[(2S)-1-[[(2S)-1,1-bis(3,4-dimethoxyphenyl)propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] ethyl carbonate (PubChem CID 162758831) has the molecular formula C35H45N3O10 and a molecular weight of 667.76 g/mol. Its IUPAC name is [2-[[(2S)-1-[[(2S)-1,1-bis(3,4-dimethoxyphenyl)propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] ethyl carbonate.

Molecular Properties

• Compound Name: [2-[[(2S)-1-[[(2S)-1,1-bis(3,4-dimethoxyphenyl)propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] ethyl carbonate
• PubChem CID: 162758831
• Molecular Formula: C35H45N3O10
• Molecular Weight: 667.76 g/mol
• Exact Mass: 667.31
• IUPAC Name: [2-[[(2S)-1-[[(2S)-1,1-bis(3,4-dimethoxyphenyl)propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] ethyl carbonate
• SMILES: CCOC(=O)Oc1c(OC)ccnc1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(c1ccc(OC)c(OC)c1)c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C35H45N3O10/c1-10-47-35(41)48-32-27(44-7)15-16-36-31(32)34(40)38-24(17-20(2)3)33(39)37-21(4)30(22-11-13-25(42-5)28(18-22)45-8)23-12-14-26(43-6)29(19-23)46-9/h11-16,18-21,24,30H,10,17H2,1-9H3,(H,37,39)(H,38,40)/t21-,24-/m0/s1
• InChIKey: FAJARHPQQDGQBD-URXFXBBRSA-N
• XLogP: 5.14
• TPSA: 152.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	667.76
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of [2-[[(2S)-1-[[(2S)-1,1-bis(3,4-dimethoxyphenyl)propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] ethyl carbonate (CID 162758831) is [2-[[(2S)-1-[[(2S)-1,1-bis(3,4-dimethoxyphenyl)propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] ethyl carbonate.

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

The canonical SMILES for [2-[[(2S)-1-[[(2S)-1,1-bis(3,4-dimethoxyphenyl)propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] ethyl carbonate is CCOC(=O)Oc1c(OC)ccnc1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(c1ccc(OC)c(OC)c1)c1ccc(OC)c(OC)c1.

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

The InChIKey is FAJARHPQQDGQBD-URXFXBBRSA-N. The full InChI is InChI=1S/C35H45N3O10/c1-10-47-35(41)48-32-27(44-7)15-16-36-31(32)34(40)38-24(17-20(2)3)33(39)37-21(4)30(22-11-13-25(42-5)28(18-22)45-8)23-12-14-26(43-6)29(19-23)46-9/h11-16,18-21,24,30H,10,17H2,1-9H3,(H,37,39)(H,38,40)/t21-,24-/m0/s1.

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

[2-[[(2S)-1-[[(2S)-1,1-bis(3,4-dimethoxyphenyl)propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] ethyl carbonate has a molecular weight of 667.76 g/mol, XLogP of 5.14, 16 rotatable bonds, 2 hydrogen bond donors, and 11 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]-4-methyl-1-oxopentan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] ethyl carbonate is sourced from PubChem (CID 162758831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).