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

C31H36N4O6 — CID 44590034

IUPACethyl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC2CCN(Cc3cccc(OC)c3)C2)cc1
InChIInChI=1S/C31H36N4O6/c1-3-41-30(38)23-9-11-24(12-10-23)33-31(39)34-28(18-21-7-13-26(36)14-8-21)29(37)32-25-15-16-35(20-25)19-22-5-4-6-27(17-22)40-2/h4-14,17,25,28,36H,3,15-16,18-20H2,1-2H3,(H,32,37)(H2,33,34,39)/t25?,28-/m0/s1
InChIKeyCUWQWPONTQQRRZ-NMXAJACMSA-N
MW560.65 g/mol
LogP3.70
Rot. Bonds11

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

ethyl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate (PubChem CID 44590034) has the molecular formula C31H36N4O6 and a molecular weight of 560.65 g/mol. Its IUPAC name is ethyl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate
PubChem CID44590034
Molecular FormulaC31H36N4O6
Molecular Weight560.65 g/mol
Exact Mass560.26
IUPAC Nameethyl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC2CCN(Cc3cccc(OC)c3)C2)cc1
InChIInChI=1S/C31H36N4O6/c1-3-41-30(38)23-9-11-24(12-10-23)33-31(39)34-28(18-21-7-13-26(36)14-8-21)29(37)32-25-15-16-35(20-25)19-22-5-4-6-27(17-22)40-2/h4-14,17,25,28,36H,3,15-16,18-20H2,1-2H3,(H,32,37)(H2,33,34,39)/t25?,28-/m0/s1
InChIKeyCUWQWPONTQQRRZ-NMXAJACMSA-N
XLogP3.70
TPSA129.23 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.65
LogP ≤ 53.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate?
The IUPAC name of ethyl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate (CID 44590034) is ethyl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate.
What is the SMILES notation for ethyl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate?
The canonical SMILES for ethyl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(3-methoxyphenyl)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)NC2CCN(Cc3cccc(OC)c3)C2)cc1.
What is the InChIKey of ethyl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate?
The InChIKey is CUWQWPONTQQRRZ-NMXAJACMSA-N. The full InChI is InChI=1S/C31H36N4O6/c1-3-41-30(38)23-9-11-24(12-10-23)33-31(39)34-28(18-21-7-13-26(36)14-8-21)29(37)32-25-15-16-35(20-25)19-22-5-4-6-27(17-22)40-2/h4-14,17,25,28,36H,3,15-16,18-20H2,1-2H3,(H,32,37)(H2,33,34,39)/t25?,28-/m0/s1.
What are the key properties of ethyl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate?
ethyl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate has a molecular weight of 560.65 g/mol, XLogP of 3.70, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate is sourced from PubChem (CID 44590034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).