ethyl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[(3R)-1-[(4-hydroxyphenyl)methyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate

C30H34N4O6 — CID 25034180

About ethyl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[(3R)-1-[(4-hydroxyphenyl)methyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate

ethyl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[(3R)-1-[(4-hydroxyphenyl)methyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate (PubChem CID 25034180) has the molecular formula C30H34N4O6 and a molecular weight of 546.62 g/mol. Its IUPAC name is ethyl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[(3R)-1-[(4-hydroxyphenyl)methyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[(3R)-1-[(4-hydroxyphenyl)methyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate
• PubChem CID: 25034180
• Molecular Formula: C30H34N4O6
• Molecular Weight: 546.62 g/mol
• Exact Mass: 546.25
• IUPAC Name: ethyl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[(3R)-1-[(4-hydroxyphenyl)methyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]2CCN(Cc3ccc(O)cc3)C2)cc1
• InChI: InChI=1S/C30H34N4O6/c1-2-40-29(38)22-7-9-23(10-8-22)32-30(39)33-27(17-20-3-11-25(35)12-4-20)28(37)31-24-15-16-34(19-24)18-21-5-13-26(36)14-6-21/h3-14,24,27,35-36H,2,15-19H2,1H3,(H,31,37)(H2,32,33,39)/t24-,27+/m1/s1
• InChIKey: XKCJLNBEKXPHNT-SQHAQQRYSA-N
• XLogP: 3.40
• TPSA: 140.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.62
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[(3R)-1-[(4-hydroxyphenyl)methyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate (CID 25034180) is ethyl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[(3R)-1-[(4-hydroxyphenyl)methyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate.

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

The canonical SMILES for ethyl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[(3R)-1-[(4-hydroxyphenyl)methyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]2CCN(Cc3ccc(O)cc3)C2)cc1.

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

The InChIKey is XKCJLNBEKXPHNT-SQHAQQRYSA-N. The full InChI is InChI=1S/C30H34N4O6/c1-2-40-29(38)22-7-9-23(10-8-22)32-30(39)33-27(17-20-3-11-25(35)12-4-20)28(37)31-24-15-16-34(19-24)18-21-5-13-26(36)14-6-21/h3-14,24,27,35-36H,2,15-19H2,1H3,(H,31,37)(H2,32,33,39)/t24-,27+/m1/s1.

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

ethyl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[(3R)-1-[(4-hydroxyphenyl)methyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate has a molecular weight of 546.62 g/mol, XLogP of 3.40, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[(3R)-1-[(4-hydroxyphenyl)methyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate is sourced from PubChem (CID 25034180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).