[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[4-(hydroxymethyl)benzoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid

C43H41N7O5 — CID 68607437

IUPAC[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[4-(hydroxymethyl)benzoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid
SMILESO=C(O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)c5ccc(CO)cc5)[nH]4)cc3)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C43H41N7O5/c51-26-27-10-12-33(13-11-27)41(52)49-22-4-8-36(49)39-44-24-34(46-39)30-18-14-28(15-19-30)29-16-20-31(21-17-29)35-25-45-40(47-35)37-9-5-23-50(37)42(53)38(48-43(54)55)32-6-2-1-3-7-32/h1-3,6-7,10-21,24-25,36-38,48,51H,4-5,8-9,22-23,26H2,(H,44,46)(H,45,47)(H,54,55)/t36-,37-,38+/m0/s1
InChIKeySCNODAMDNFAJOQ-XEZIGOATSA-N
MW735.85 g/mol
LogP7.28
Rot. Bonds10

About [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[4-(hydroxymethyl)benzoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid

[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[4-(hydroxymethyl)benzoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid (PubChem CID 68607437) has the molecular formula C43H41N7O5 and a molecular weight of 735.85 g/mol. Its IUPAC name is [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[4-(hydroxymethyl)benzoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid.

Molecular Properties

Compound Name[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[4-(hydroxymethyl)benzoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid
PubChem CID68607437
Molecular FormulaC43H41N7O5
Molecular Weight735.85 g/mol
Exact Mass735.32
IUPAC Name[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[4-(hydroxymethyl)benzoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid
SMILESO=C(O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)c5ccc(CO)cc5)[nH]4)cc3)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C43H41N7O5/c51-26-27-10-12-33(13-11-27)41(52)49-22-4-8-36(49)39-44-24-34(46-39)30-18-14-28(15-19-30)29-16-20-31(21-17-29)35-25-45-40(47-35)37-9-5-23-50(37)42(53)38(48-43(54)55)32-6-2-1-3-7-32/h1-3,6-7,10-21,24-25,36-38,48,51H,4-5,8-9,22-23,26H2,(H,44,46)(H,45,47)(H,54,55)/t36-,37-,38+/m0/s1
InChIKeySCNODAMDNFAJOQ-XEZIGOATSA-N
XLogP7.28
TPSA167.54 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.85
LogP ≤ 57.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[4-(hydroxymethyl)benzoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[4-(hydroxymethyl)benzoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid?
The IUPAC name of [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[4-(hydroxymethyl)benzoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid (CID 68607437) is [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[4-(hydroxymethyl)benzoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid.
What is the SMILES notation for [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[4-(hydroxymethyl)benzoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid?
The canonical SMILES for [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[4-(hydroxymethyl)benzoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid is O=C(O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)c5ccc(CO)cc5)[nH]4)cc3)cc2)[nH]1)c1ccccc1.
What is the InChIKey of [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[4-(hydroxymethyl)benzoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid?
The InChIKey is SCNODAMDNFAJOQ-XEZIGOATSA-N. The full InChI is InChI=1S/C43H41N7O5/c51-26-27-10-12-33(13-11-27)41(52)49-22-4-8-36(49)39-44-24-34(46-39)30-18-14-28(15-19-30)29-16-20-31(21-17-29)35-25-45-40(47-35)37-9-5-23-50(37)42(53)38(48-43(54)55)32-6-2-1-3-7-32/h1-3,6-7,10-21,24-25,36-38,48,51H,4-5,8-9,22-23,26H2,(H,44,46)(H,45,47)(H,54,55)/t36-,37-,38+/m0/s1.
What are the key properties of [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[4-(hydroxymethyl)benzoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid?
[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[4-(hydroxymethyl)benzoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid has a molecular weight of 735.85 g/mol, XLogP of 7.28, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[4-(hydroxymethyl)benzoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid is sourced from PubChem (CID 68607437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).