methyl-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-(2-pyridin-3-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamic acid

C41H40N10O4 — CID 24948869

IUPACmethyl-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-(2-pyridin-3-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamic acid
SMILESCN(C(=O)O)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ncc(-c4cnc([C@@H]5CCCN5C(=O)Cc5cccnc5)[nH]4)cn3)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C41H40N10O4/c1-49(41(54)55)36(28-9-3-2-4-10-28)40(53)51-19-7-12-34(51)39-45-24-31(47-39)27-13-15-29(16-14-27)37-43-22-30(23-44-37)32-25-46-38(48-32)33-11-6-18-50(33)35(52)20-26-8-5-17-42-21-26/h2-5,8-10,13-17,21-25,33-34,36H,6-7,11-12,18-20H2,1H3,(H,45,47)(H,46,48)(H,54,55)/t33-,34-,36+/m0/s1
InChIKeyDCSQVXRYOSEIAN-IXQHYERASA-N
MW736.84 g/mol
LogP6.24
Rot. Bonds10

About methyl-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-(2-pyridin-3-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamic acid

methyl-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-(2-pyridin-3-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamic acid (PubChem CID 24948869) has the molecular formula C41H40N10O4 and a molecular weight of 736.84 g/mol. Its IUPAC name is methyl-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-(2-pyridin-3-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamic acid.

Molecular Properties

Compound Namemethyl-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-(2-pyridin-3-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamic acid
PubChem CID24948869
Molecular FormulaC41H40N10O4
Molecular Weight736.84 g/mol
Exact Mass736.32
IUPAC Namemethyl-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-(2-pyridin-3-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamic acid
SMILESCN(C(=O)O)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ncc(-c4cnc([C@@H]5CCCN5C(=O)Cc5cccnc5)[nH]4)cn3)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C41H40N10O4/c1-49(41(54)55)36(28-9-3-2-4-10-28)40(53)51-19-7-12-34(51)39-45-24-31(47-39)27-13-15-29(16-14-27)37-43-22-30(23-44-37)32-25-46-38(48-32)33-11-6-18-50(33)35(52)20-26-8-5-17-42-21-26/h2-5,8-10,13-17,21-25,33-34,36H,6-7,11-12,18-20H2,1H3,(H,45,47)(H,46,48)(H,54,55)/t33-,34-,36+/m0/s1
InChIKeyDCSQVXRYOSEIAN-IXQHYERASA-N
XLogP6.24
TPSA177.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.84
LogP ≤ 56.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-(2-pyridin-3-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-(2-pyridin-3-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamic acid?
The IUPAC name of methyl-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-(2-pyridin-3-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamic acid (CID 24948869) is methyl-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-(2-pyridin-3-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamic acid.
What is the SMILES notation for methyl-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-(2-pyridin-3-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamic acid?
The canonical SMILES for methyl-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-(2-pyridin-3-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamic acid is CN(C(=O)O)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ncc(-c4cnc([C@@H]5CCCN5C(=O)Cc5cccnc5)[nH]4)cn3)cc2)[nH]1)c1ccccc1.
What is the InChIKey of methyl-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-(2-pyridin-3-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamic acid?
The InChIKey is DCSQVXRYOSEIAN-IXQHYERASA-N. The full InChI is InChI=1S/C41H40N10O4/c1-49(41(54)55)36(28-9-3-2-4-10-28)40(53)51-19-7-12-34(51)39-45-24-31(47-39)27-13-15-29(16-14-27)37-43-22-30(23-44-37)32-25-46-38(48-32)33-11-6-18-50(33)35(52)20-26-8-5-17-42-21-26/h2-5,8-10,13-17,21-25,33-34,36H,6-7,11-12,18-20H2,1H3,(H,45,47)(H,46,48)(H,54,55)/t33-,34-,36+/m0/s1.
What are the key properties of methyl-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-(2-pyridin-3-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamic acid?
methyl-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-(2-pyridin-3-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamic acid has a molecular weight of 736.84 g/mol, XLogP of 6.24, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-(2-pyridin-3-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamic acid is sourced from PubChem (CID 24948869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).