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

C31H36N4O6 — CID 44590033

IUPACethyl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(4-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(Cc3ccc(OC)cc3)C2)cc1
InChIInChI=1S/C31H36N4O6/c1-3-41-30(38)23-8-10-24(11-9-23)33-31(39)34-28(18-21-4-12-26(36)13-5-21)29(37)32-25-16-17-35(20-25)19-22-6-14-27(40-2)15-7-22/h4-15,25,28,36H,3,16-20H2,1-2H3,(H,32,37)(H2,33,34,39)/t25?,28-/m0/s1
InChIKeyLJYNEMRCASTSJC-NMXAJACMSA-N
MW560.65 g/mol
LogP3.70
Rot. Bonds11

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

ethyl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate (PubChem CID 44590033) 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-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate
PubChem CID44590033
Molecular FormulaC31H36N4O6
Molecular Weight560.65 g/mol
Exact Mass560.26
IUPAC Nameethyl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(4-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(Cc3ccc(OC)cc3)C2)cc1
InChIInChI=1S/C31H36N4O6/c1-3-41-30(38)23-8-10-24(11-9-23)33-31(39)34-28(18-21-4-12-26(36)13-5-21)29(37)32-25-16-17-35(20-25)19-22-6-14-27(40-2)15-7-22/h4-15,25,28,36H,3,16-20H2,1-2H3,(H,32,37)(H2,33,34,39)/t25?,28-/m0/s1
InChIKeyLJYNEMRCASTSJC-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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Related Compounds

Bentiromide
CID 6957673
4-{[(2S,4S)-4-fluoro-1-[2-(3-methyl-4-{[(2-methylphenyl)carbamoyl]amino}phenyl)acetyl]pyrrolidin-2-yl]methoxy}benzoic acid
CID 23647825
4-((2-(Benzoylamino)-3-(4-hydroxyphenyl)-1-oxopropyl)amino)benzoic acid
CID 2329
4-{[(2S,4S)-4-fluoro-1-[2-(3-methoxy-4-{[(2-methoxyphenyl)carbamoyl]amino}phenyl)acetyl]pyrrolidin-2-yl]methoxy}benzoic acid
CID 23647822
4-{[(2S,4S)-1-[2-(3-ethyl-4-{[(2-methylphenyl)carbamoyl]amino}phenyl)acetyl]-4-fluoropyrrolidin-2-yl]methoxy}benzoic acid
CID 23647826
4-{[(2S,4S)-4-fluoro-1-[2-(4-{[(2-methylphenyl)carbamoyl]amino}-3-(propan-2-yl)phenyl)acetyl]pyrrolidin-2-yl]methoxy}benzoic acid
CID 23647827
RP-72540
CID 9849490
propan-2-yl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[(3S)-1-[(3-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate iodide
CID 45259193
propan-2-yl 4-[[(2S)-1-[[(3S)-1,1-bis(cyclopropylmethyl)piperidin-1-ium-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate iodide
CID 45266393
propan-2-yl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[(3S)-1-[(3-hydroxyphenyl)methyl]-1-prop-2-enylpiperidin-1-ium-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate iodide
CID 45266468
4-[[(2S)-3-(4-hydroxyphenyl)-1-[[(3S)-1-[(4-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-N-propan-2-ylbenzamide iodide
CID 45266475
ethyl 4-[[1-(4-ethoxycarbonylphenyl)-2-(3-ethoxy-4-hydroxyphenyl)-5-oxo-2H-pyrrol-4-yl]amino]benzoate
CID 4593297

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate?
The IUPAC name of ethyl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate (CID 44590033) is ethyl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(4-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-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate?
The canonical SMILES for ethyl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(4-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(Cc3ccc(OC)cc3)C2)cc1.
What is the InChIKey of ethyl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate?
The InChIKey is LJYNEMRCASTSJC-NMXAJACMSA-N. The full InChI is InChI=1S/C31H36N4O6/c1-3-41-30(38)23-8-10-24(11-9-23)33-31(39)34-28(18-21-4-12-26(36)13-5-21)29(37)32-25-16-17-35(20-25)19-22-6-14-27(40-2)15-7-22/h4-15,25,28,36H,3,16-20H2,1-2H3,(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-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate?
ethyl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(4-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-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate is sourced from PubChem (CID 44590033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).