benzyl 5-[[(2R)-3-[2-[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]oxy-2-oxoethyl]-4-(3-methoxy-3-oxopropyl)-2-methyl-5-oxo-1H-pyrrol-2-yl]methyl]-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate

C51H48N2O12 — CID 10581493

IUPACbenzyl 5-[[(2R)-3-[2-[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]oxy-2-oxoethyl]-4-(3-methoxy-3-oxopropyl)-2-methyl-5-oxo-1H-pyrrol-2-yl]methyl]-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate
SMILESCOC(=O)CCC1=C(CC(=O)Oc2ccc3ccccc3c2-c2c(O)ccc3ccccc23)[C@@](C)(Cc2[nH]c(C(=O)OCc3ccccc3)c(CCC(=O)OC)c2CC(=O)OC)NC1=O
InChIInChI=1S/C51H48N2O12/c1-51(28-39-37(26-44(57)63-4)35(20-24-42(55)61-2)48(52-39)50(60)64-29-30-12-6-5-7-13-30)38(36(49(59)53-51)21-25-43(56)62-3)27-45(58)65-41-23-19-32-15-9-11-17-34(32)47(41)46-33-16-10-8-14-31(33)18-22-40(46)54/h5-19,22-23,52,54H,20-21,24-29H2,1-4H3,(H,53,59)/t51-/m1/s1
InChIKeyGSHMEXMIGHNWQH-NLXJDERGSA-N
MW880.95 g/mol
LogP7.55
Rot. Bonds17

About benzyl 5-[[(2R)-3-[2-[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]oxy-2-oxoethyl]-4-(3-methoxy-3-oxopropyl)-2-methyl-5-oxo-1H-pyrrol-2-yl]methyl]-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate

benzyl 5-[[(2R)-3-[2-[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]oxy-2-oxoethyl]-4-(3-methoxy-3-oxopropyl)-2-methyl-5-oxo-1H-pyrrol-2-yl]methyl]-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate (PubChem CID 10581493) has the molecular formula C51H48N2O12 and a molecular weight of 880.95 g/mol. Its IUPAC name is benzyl 5-[[(2R)-3-[2-[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]oxy-2-oxoethyl]-4-(3-methoxy-3-oxopropyl)-2-methyl-5-oxo-1H-pyrrol-2-yl]methyl]-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namebenzyl 5-[[(2R)-3-[2-[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]oxy-2-oxoethyl]-4-(3-methoxy-3-oxopropyl)-2-methyl-5-oxo-1H-pyrrol-2-yl]methyl]-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate
PubChem CID10581493
Molecular FormulaC51H48N2O12
Molecular Weight880.95 g/mol
Exact Mass880.32
IUPAC Namebenzyl 5-[[(2R)-3-[2-[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]oxy-2-oxoethyl]-4-(3-methoxy-3-oxopropyl)-2-methyl-5-oxo-1H-pyrrol-2-yl]methyl]-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate
SMILESCOC(=O)CCC1=C(CC(=O)Oc2ccc3ccccc3c2-c2c(O)ccc3ccccc23)[C@@](C)(Cc2[nH]c(C(=O)OCc3ccccc3)c(CCC(=O)OC)c2CC(=O)OC)NC1=O
InChIInChI=1S/C51H48N2O12/c1-51(28-39-37(26-44(57)63-4)35(20-24-42(55)61-2)48(52-39)50(60)64-29-30-12-6-5-7-13-30)38(36(49(59)53-51)21-25-43(56)62-3)27-45(58)65-41-23-19-32-15-9-11-17-34(32)47(41)46-33-16-10-8-14-31(33)18-22-40(46)54/h5-19,22-23,52,54H,20-21,24-29H2,1-4H3,(H,53,59)/t51-/m1/s1
InChIKeyGSHMEXMIGHNWQH-NLXJDERGSA-N
XLogP7.55
TPSA196.62 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500880.95
LogP ≤ 57.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze benzyl 5-[[(2R)-3-[2-[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]oxy-2-oxoethyl]-4-(3-methoxy-3-oxopropyl)-2-methyl-5-oxo-1H-pyrrol-2-yl]methyl]-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 5-[[(2R)-3-[2-[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]oxy-2-oxoethyl]-4-(3-methoxy-3-oxopropyl)-2-methyl-5-oxo-1H-pyrrol-2-yl]methyl]-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate?
The IUPAC name of benzyl 5-[[(2R)-3-[2-[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]oxy-2-oxoethyl]-4-(3-methoxy-3-oxopropyl)-2-methyl-5-oxo-1H-pyrrol-2-yl]methyl]-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate (CID 10581493) is benzyl 5-[[(2R)-3-[2-[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]oxy-2-oxoethyl]-4-(3-methoxy-3-oxopropyl)-2-methyl-5-oxo-1H-pyrrol-2-yl]methyl]-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate.
What is the SMILES notation for benzyl 5-[[(2R)-3-[2-[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]oxy-2-oxoethyl]-4-(3-methoxy-3-oxopropyl)-2-methyl-5-oxo-1H-pyrrol-2-yl]methyl]-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate?
The canonical SMILES for benzyl 5-[[(2R)-3-[2-[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]oxy-2-oxoethyl]-4-(3-methoxy-3-oxopropyl)-2-methyl-5-oxo-1H-pyrrol-2-yl]methyl]-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate is COC(=O)CCC1=C(CC(=O)Oc2ccc3ccccc3c2-c2c(O)ccc3ccccc23)[C@@](C)(Cc2[nH]c(C(=O)OCc3ccccc3)c(CCC(=O)OC)c2CC(=O)OC)NC1=O.
What is the InChIKey of benzyl 5-[[(2R)-3-[2-[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]oxy-2-oxoethyl]-4-(3-methoxy-3-oxopropyl)-2-methyl-5-oxo-1H-pyrrol-2-yl]methyl]-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate?
The InChIKey is GSHMEXMIGHNWQH-NLXJDERGSA-N. The full InChI is InChI=1S/C51H48N2O12/c1-51(28-39-37(26-44(57)63-4)35(20-24-42(55)61-2)48(52-39)50(60)64-29-30-12-6-5-7-13-30)38(36(49(59)53-51)21-25-43(56)62-3)27-45(58)65-41-23-19-32-15-9-11-17-34(32)47(41)46-33-16-10-8-14-31(33)18-22-40(46)54/h5-19,22-23,52,54H,20-21,24-29H2,1-4H3,(H,53,59)/t51-/m1/s1.
What are the key properties of benzyl 5-[[(2R)-3-[2-[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]oxy-2-oxoethyl]-4-(3-methoxy-3-oxopropyl)-2-methyl-5-oxo-1H-pyrrol-2-yl]methyl]-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate?
benzyl 5-[[(2R)-3-[2-[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]oxy-2-oxoethyl]-4-(3-methoxy-3-oxopropyl)-2-methyl-5-oxo-1H-pyrrol-2-yl]methyl]-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate has a molecular weight of 880.95 g/mol, XLogP of 7.55, 17 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-[[(2R)-3-[2-[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]oxy-2-oxoethyl]-4-(3-methoxy-3-oxopropyl)-2-methyl-5-oxo-1H-pyrrol-2-yl]methyl]-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 10581493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).