ethyl 4-[[(2S)-1-[[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate

C31H34N4O7 — CID 44590036

About ethyl 4-[[(2S)-1-[[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate

ethyl 4-[[(2S)-1-[[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate (PubChem CID 44590036) has the molecular formula C31H34N4O7 and a molecular weight of 574.63 g/mol. Its IUPAC name is ethyl 4-[[(2S)-1-[[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[(2S)-1-[[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate
• PubChem CID: 44590036
• Molecular Formula: C31H34N4O7
• Molecular Weight: 574.63 g/mol
• Exact Mass: 574.24
• IUPAC Name: ethyl 4-[[(2S)-1-[[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC2CCN(Cc3ccc4c(c3)OCO4)C2)cc1
• InChI: InChI=1S/C31H34N4O7/c1-2-40-30(38)22-6-8-23(9-7-22)33-31(39)34-26(15-20-3-10-25(36)11-4-20)29(37)32-24-13-14-35(18-24)17-21-5-12-27-28(16-21)42-19-41-27/h3-12,16,24,26,36H,2,13-15,17-19H2,1H3,(H,32,37)(H2,33,34,39)/t24?,26-/m0/s1
• InChIKey: VKXFSAYDXXXNGC-JKGBFCRXSA-N
• XLogP: 3.42
• TPSA: 138.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.63
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(2S)-1-[[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate?

The IUPAC name of ethyl 4-[[(2S)-1-[[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate (CID 44590036) is ethyl 4-[[(2S)-1-[[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate.

What is the SMILES notation for ethyl 4-[[(2S)-1-[[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate?

The canonical SMILES for ethyl 4-[[(2S)-1-[[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC2CCN(Cc3ccc4c(c3)OCO4)C2)cc1.

What is the InChIKey of ethyl 4-[[(2S)-1-[[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate?

The InChIKey is VKXFSAYDXXXNGC-JKGBFCRXSA-N. The full InChI is InChI=1S/C31H34N4O7/c1-2-40-30(38)22-6-8-23(9-7-22)33-31(39)34-26(15-20-3-10-25(36)11-4-20)29(37)32-24-13-14-35(18-24)17-21-5-12-27-28(16-21)42-19-41-27/h3-12,16,24,26,36H,2,13-15,17-19H2,1H3,(H,32,37)(H2,33,34,39)/t24?,26-/m0/s1.

What are the key properties of ethyl 4-[[(2S)-1-[[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate?

ethyl 4-[[(2S)-1-[[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate has a molecular weight of 574.63 g/mol, XLogP of 3.42, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[(2S)-1-[[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate is sourced from PubChem (CID 44590036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).