benzyl 6-[(2R,3R)-3-[benzyl(methyl)amino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-6-yl]-5-ethyl-2,4-bis(phenylmethoxy)pyridine-3-carboxylate

C54H56N4O6 — CID 71284324

IUPACbenzyl 6-[(2R,3R)-3-[benzyl(methyl)amino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-6-yl]-5-ethyl-2,4-bis(phenylmethoxy)pyridine-3-carboxylate
SMILESCCc1c(-c2ccc3c(c2)cc2n3C[C@@H](CNC(=O)OC(C)(C)C)[C@H]2N(C)Cc2ccccc2)nc(OCc2ccccc2)c(C(=O)OCc2ccccc2)c1OCc1ccccc1
InChIInChI=1S/C54H56N4O6/c1-6-44-48(41-27-28-45-42(29-41)30-46-49(57(5)32-37-19-11-7-12-20-37)43(33-58(45)46)31-55-53(60)64-54(2,3)4)56-51(62-35-39-23-15-9-16-24-39)47(50(44)61-34-38-21-13-8-14-22-38)52(59)63-36-40-25-17-10-18-26-40/h7-30,43,49H,6,31-36H2,1-5H3,(H,55,60)/t43-,49-/m1/s1
InChIKeyKQZPOGABFUGAKE-ASUFAIGSSA-N
MW857.06 g/mol
LogP11.11
Rot. Bonds16

About benzyl 6-[(2R,3R)-3-[benzyl(methyl)amino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-6-yl]-5-ethyl-2,4-bis(phenylmethoxy)pyridine-3-carboxylate

benzyl 6-[(2R,3R)-3-[benzyl(methyl)amino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-6-yl]-5-ethyl-2,4-bis(phenylmethoxy)pyridine-3-carboxylate (PubChem CID 71284324) has the molecular formula C54H56N4O6 and a molecular weight of 857.06 g/mol. Its IUPAC name is benzyl 6-[(2R,3R)-3-[benzyl(methyl)amino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-6-yl]-5-ethyl-2,4-bis(phenylmethoxy)pyridine-3-carboxylate.

Molecular Properties

Compound Namebenzyl 6-[(2R,3R)-3-[benzyl(methyl)amino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-6-yl]-5-ethyl-2,4-bis(phenylmethoxy)pyridine-3-carboxylate
PubChem CID71284324
Molecular FormulaC54H56N4O6
Molecular Weight857.06 g/mol
Exact Mass856.42
IUPAC Namebenzyl 6-[(2R,3R)-3-[benzyl(methyl)amino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-6-yl]-5-ethyl-2,4-bis(phenylmethoxy)pyridine-3-carboxylate
SMILESCCc1c(-c2ccc3c(c2)cc2n3C[C@@H](CNC(=O)OC(C)(C)C)[C@H]2N(C)Cc2ccccc2)nc(OCc2ccccc2)c(C(=O)OCc2ccccc2)c1OCc1ccccc1
InChIInChI=1S/C54H56N4O6/c1-6-44-48(41-27-28-45-42(29-41)30-46-49(57(5)32-37-19-11-7-12-20-37)43(33-58(45)46)31-55-53(60)64-54(2,3)4)56-51(62-35-39-23-15-9-16-24-39)47(50(44)61-34-38-21-13-8-14-22-38)52(59)63-36-40-25-17-10-18-26-40/h7-30,43,49H,6,31-36H2,1-5H3,(H,55,60)/t43-,49-/m1/s1
InChIKeyKQZPOGABFUGAKE-ASUFAIGSSA-N
XLogP11.11
TPSA104.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.06
LogP ≤ 511.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze benzyl 6-[(2R,3R)-3-[benzyl(methyl)amino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-6-yl]-5-ethyl-2,4-bis(phenylmethoxy)pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 6-[(2R,3R)-3-[benzyl(methyl)amino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-6-yl]-5-ethyl-2,4-bis(phenylmethoxy)pyridine-3-carboxylate?
The IUPAC name of benzyl 6-[(2R,3R)-3-[benzyl(methyl)amino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-6-yl]-5-ethyl-2,4-bis(phenylmethoxy)pyridine-3-carboxylate (CID 71284324) is benzyl 6-[(2R,3R)-3-[benzyl(methyl)amino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-6-yl]-5-ethyl-2,4-bis(phenylmethoxy)pyridine-3-carboxylate.
What is the SMILES notation for benzyl 6-[(2R,3R)-3-[benzyl(methyl)amino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-6-yl]-5-ethyl-2,4-bis(phenylmethoxy)pyridine-3-carboxylate?
The canonical SMILES for benzyl 6-[(2R,3R)-3-[benzyl(methyl)amino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-6-yl]-5-ethyl-2,4-bis(phenylmethoxy)pyridine-3-carboxylate is CCc1c(-c2ccc3c(c2)cc2n3C[C@@H](CNC(=O)OC(C)(C)C)[C@H]2N(C)Cc2ccccc2)nc(OCc2ccccc2)c(C(=O)OCc2ccccc2)c1OCc1ccccc1.
What is the InChIKey of benzyl 6-[(2R,3R)-3-[benzyl(methyl)amino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-6-yl]-5-ethyl-2,4-bis(phenylmethoxy)pyridine-3-carboxylate?
The InChIKey is KQZPOGABFUGAKE-ASUFAIGSSA-N. The full InChI is InChI=1S/C54H56N4O6/c1-6-44-48(41-27-28-45-42(29-41)30-46-49(57(5)32-37-19-11-7-12-20-37)43(33-58(45)46)31-55-53(60)64-54(2,3)4)56-51(62-35-39-23-15-9-16-24-39)47(50(44)61-34-38-21-13-8-14-22-38)52(59)63-36-40-25-17-10-18-26-40/h7-30,43,49H,6,31-36H2,1-5H3,(H,55,60)/t43-,49-/m1/s1.
What are the key properties of benzyl 6-[(2R,3R)-3-[benzyl(methyl)amino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-6-yl]-5-ethyl-2,4-bis(phenylmethoxy)pyridine-3-carboxylate?
benzyl 6-[(2R,3R)-3-[benzyl(methyl)amino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-6-yl]-5-ethyl-2,4-bis(phenylmethoxy)pyridine-3-carboxylate has a molecular weight of 857.06 g/mol, XLogP of 11.11, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-[(2R,3R)-3-[benzyl(methyl)amino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-6-yl]-5-ethyl-2,4-bis(phenylmethoxy)pyridine-3-carboxylate is sourced from PubChem (CID 71284324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).