methyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-(morpholine-4-carbonyl)pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]-2-pyridinyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C40H45N9O5 — CID 70850392

IUPACmethyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-(morpholine-4-carbonyl)pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]-2-pyridinyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCOC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(C4CN=C([C@@H]5CCCN5C(=O)N5CCOCC5)N4)cn3)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C40H45N9O5/c1-53-39(51)46-35(28-7-3-2-4-8-28)38(50)48-17-5-9-33(48)36-42-24-31(44-36)27-13-11-26(12-14-27)30-16-15-29(23-41-30)32-25-43-37(45-32)34-10-6-18-49(34)40(52)47-19-21-54-22-20-47/h2-4,7-8,11-16,23-24,32-35H,5-6,9-10,17-22,25H2,1H3,(H,42,44)(H,43,45)(H,46,51)/t32?,33-,34-,35+/m0/s1
InChIKeyFWZMBXWUESYXGX-BPSYNUHCSA-N
MW731.86 g/mol
LogP4.86
Rot. Bonds8

About methyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-(morpholine-4-carbonyl)pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]-2-pyridinyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-(morpholine-4-carbonyl)pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]-2-pyridinyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 70850392) has the molecular formula C40H45N9O5 and a molecular weight of 731.86 g/mol. Its IUPAC name is methyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-(morpholine-4-carbonyl)pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]-2-pyridinyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-(morpholine-4-carbonyl)pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]-2-pyridinyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
PubChem CID70850392
Molecular FormulaC40H45N9O5
Molecular Weight731.86 g/mol
Exact Mass731.35
IUPAC Namemethyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-(morpholine-4-carbonyl)pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]-2-pyridinyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCOC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(C4CN=C([C@@H]5CCCN5C(=O)N5CCOCC5)N4)cn3)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C40H45N9O5/c1-53-39(51)46-35(28-7-3-2-4-8-28)38(50)48-17-5-9-33(48)36-42-24-31(44-36)27-13-11-26(12-14-27)30-16-15-29(23-41-30)32-25-43-37(45-32)34-10-6-18-49(34)40(52)47-19-21-54-22-20-47/h2-4,7-8,11-16,23-24,32-35H,5-6,9-10,17-22,25H2,1H3,(H,42,44)(H,43,45)(H,46,51)/t32?,33-,34-,35+/m0/s1
InChIKeyFWZMBXWUESYXGX-BPSYNUHCSA-N
XLogP4.86
TPSA157.38 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500731.86
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze methyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-(morpholine-4-carbonyl)pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]-2-pyridinyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-(morpholine-4-carbonyl)pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]-2-pyridinyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The IUPAC name of methyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-(morpholine-4-carbonyl)pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]-2-pyridinyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 70850392) is methyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-(morpholine-4-carbonyl)pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]-2-pyridinyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.
What is the SMILES notation for methyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-(morpholine-4-carbonyl)pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]-2-pyridinyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The canonical SMILES for methyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-(morpholine-4-carbonyl)pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]-2-pyridinyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is COC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(C4CN=C([C@@H]5CCCN5C(=O)N5CCOCC5)N4)cn3)cc2)[nH]1)c1ccccc1.
What is the InChIKey of methyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-(morpholine-4-carbonyl)pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]-2-pyridinyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The InChIKey is FWZMBXWUESYXGX-BPSYNUHCSA-N. The full InChI is InChI=1S/C40H45N9O5/c1-53-39(51)46-35(28-7-3-2-4-8-28)38(50)48-17-5-9-33(48)36-42-24-31(44-36)27-13-11-26(12-14-27)30-16-15-29(23-41-30)32-25-43-37(45-32)34-10-6-18-49(34)40(52)47-19-21-54-22-20-47/h2-4,7-8,11-16,23-24,32-35H,5-6,9-10,17-22,25H2,1H3,(H,42,44)(H,43,45)(H,46,51)/t32?,33-,34-,35+/m0/s1.
What are the key properties of methyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-(morpholine-4-carbonyl)pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]-2-pyridinyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
methyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-(morpholine-4-carbonyl)pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]-2-pyridinyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 731.86 g/mol, XLogP of 4.86, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-(morpholine-4-carbonyl)pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]-2-pyridinyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 70850392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).