methyl N-[(1R)-2-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C44H44N10O6 — CID 59166559

IUPACmethyl N-[(1R)-2-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCOC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ncc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)OC)c5ccccc5)[nH]4)cn3)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C44H44N10O6/c1-59-43(57)51-36(28-11-5-3-6-12-28)41(55)53-21-9-15-34(53)39-47-25-32(49-39)27-17-19-30(20-18-27)38-45-23-31(24-46-38)33-26-48-40(50-33)35-16-10-22-54(35)42(56)37(52-44(58)60-2)29-13-7-4-8-14-29/h3-8,11-14,17-20,23-26,34-37H,9-10,15-16,21-22H2,1-2H3,(H,47,49)(H,48,50)(H,51,57)(H,52,58)/t34-,35-,36+,37+/m0/s1
InChIKeyYZFDKWNKHLXDSX-DNMDQSTESA-N
MW808.90 g/mol
LogP6.45
Rot. Bonds11

About methyl N-[(1R)-2-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[(1R)-2-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 59166559) has the molecular formula C44H44N10O6 and a molecular weight of 808.90 g/mol. Its IUPAC name is methyl N-[(1R)-2-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1R)-2-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
PubChem CID59166559
Molecular FormulaC44H44N10O6
Molecular Weight808.90 g/mol
Exact Mass808.34
IUPAC Namemethyl N-[(1R)-2-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCOC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ncc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)OC)c5ccccc5)[nH]4)cn3)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C44H44N10O6/c1-59-43(57)51-36(28-11-5-3-6-12-28)41(55)53-21-9-15-34(53)39-47-25-32(49-39)27-17-19-30(20-18-27)38-45-23-31(24-46-38)33-26-48-40(50-33)35-16-10-22-54(35)42(56)37(52-44(58)60-2)29-13-7-4-8-14-29/h3-8,11-14,17-20,23-26,34-37H,9-10,15-16,21-22H2,1-2H3,(H,47,49)(H,48,50)(H,51,57)(H,52,58)/t34-,35-,36+,37+/m0/s1
InChIKeyYZFDKWNKHLXDSX-DNMDQSTESA-N
XLogP6.45
TPSA200.42 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.90
LogP ≤ 56.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze methyl N-[(1R)-2-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-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-[2-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The IUPAC name of methyl N-[(1R)-2-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 59166559) is methyl N-[(1R)-2-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-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-[2-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The canonical SMILES for methyl N-[(1R)-2-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-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(-c3ncc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)OC)c5ccccc5)[nH]4)cn3)cc2)[nH]1)c1ccccc1.
What is the InChIKey of methyl N-[(1R)-2-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The InChIKey is YZFDKWNKHLXDSX-DNMDQSTESA-N. The full InChI is InChI=1S/C44H44N10O6/c1-59-43(57)51-36(28-11-5-3-6-12-28)41(55)53-21-9-15-34(53)39-47-25-32(49-39)27-17-19-30(20-18-27)38-45-23-31(24-46-38)33-26-48-40(50-33)35-16-10-22-54(35)42(56)37(52-44(58)60-2)29-13-7-4-8-14-29/h3-8,11-14,17-20,23-26,34-37H,9-10,15-16,21-22H2,1-2H3,(H,47,49)(H,48,50)(H,51,57)(H,52,58)/t34-,35-,36+,37+/m0/s1.
What are the key properties of methyl N-[(1R)-2-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
methyl N-[(1R)-2-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 808.90 g/mol, XLogP of 6.45, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1R)-2-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 59166559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).