methyl (2R)-1-[(2S,3S)-3-[(2,4-difluorophenyl)carbamoylamino]-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate

C24H27F2N5O5 — CID 11865809

IUPACmethyl (2R)-1-[(2S,3S)-3-[(2,4-difluorophenyl)carbamoylamino]-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1CCCN1C(=O)[C@@H]1[C@@H](NC(=O)Nc2ccc(F)cc2F)CCN1C(=O)c1cccn1C
InChIInChI=1S/C24H27F2N5O5/c1-29-10-3-5-18(29)21(32)31-12-9-17(28-24(35)27-16-8-7-14(25)13-15(16)26)20(31)22(33)30-11-4-6-19(30)23(34)36-2/h3,5,7-8,10,13,17,19-20H,4,6,9,11-12H2,1-2H3,(H2,27,28,35)/t17-,19+,20-/m0/s1
InChIKeyXHADLLREZORDSP-SXLOBPIMSA-N
MW503.51 g/mol
LogP1.87
Rot. Bonds5

About methyl (2R)-1-[(2S,3S)-3-[(2,4-difluorophenyl)carbamoylamino]-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate

methyl (2R)-1-[(2S,3S)-3-[(2,4-difluorophenyl)carbamoylamino]-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate (PubChem CID 11865809) has the molecular formula C24H27F2N5O5 and a molecular weight of 503.51 g/mol. Its IUPAC name is methyl (2R)-1-[(2S,3S)-3-[(2,4-difluorophenyl)carbamoylamino]-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-1-[(2S,3S)-3-[(2,4-difluorophenyl)carbamoylamino]-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
PubChem CID11865809
Molecular FormulaC24H27F2N5O5
Molecular Weight503.51 g/mol
Exact Mass503.20
IUPAC Namemethyl (2R)-1-[(2S,3S)-3-[(2,4-difluorophenyl)carbamoylamino]-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1CCCN1C(=O)[C@@H]1[C@@H](NC(=O)Nc2ccc(F)cc2F)CCN1C(=O)c1cccn1C
InChIInChI=1S/C24H27F2N5O5/c1-29-10-3-5-18(29)21(32)31-12-9-17(28-24(35)27-16-8-7-14(25)13-15(16)26)20(31)22(33)30-11-4-6-19(30)23(34)36-2/h3,5,7-8,10,13,17,19-20H,4,6,9,11-12H2,1-2H3,(H2,27,28,35)/t17-,19+,20-/m0/s1
InChIKeyXHADLLREZORDSP-SXLOBPIMSA-N
XLogP1.87
TPSA112.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.51
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (2R)-1-[(2S,3S)-3-[(2,4-difluorophenyl)carbamoylamino]-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-1-[(2S,3S)-3-[(2,4-difluorophenyl)carbamoylamino]-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2R)-1-[(2S,3S)-3-[(2,4-difluorophenyl)carbamoylamino]-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate (CID 11865809) is methyl (2R)-1-[(2S,3S)-3-[(2,4-difluorophenyl)carbamoylamino]-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2R)-1-[(2S,3S)-3-[(2,4-difluorophenyl)carbamoylamino]-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2R)-1-[(2S,3S)-3-[(2,4-difluorophenyl)carbamoylamino]-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate is COC(=O)[C@H]1CCCN1C(=O)[C@@H]1[C@@H](NC(=O)Nc2ccc(F)cc2F)CCN1C(=O)c1cccn1C.
What is the InChIKey of methyl (2R)-1-[(2S,3S)-3-[(2,4-difluorophenyl)carbamoylamino]-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?
The InChIKey is XHADLLREZORDSP-SXLOBPIMSA-N. The full InChI is InChI=1S/C24H27F2N5O5/c1-29-10-3-5-18(29)21(32)31-12-9-17(28-24(35)27-16-8-7-14(25)13-15(16)26)20(31)22(33)30-11-4-6-19(30)23(34)36-2/h3,5,7-8,10,13,17,19-20H,4,6,9,11-12H2,1-2H3,(H2,27,28,35)/t17-,19+,20-/m0/s1.
What are the key properties of methyl (2R)-1-[(2S,3S)-3-[(2,4-difluorophenyl)carbamoylamino]-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?
methyl (2R)-1-[(2S,3S)-3-[(2,4-difluorophenyl)carbamoylamino]-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate has a molecular weight of 503.51 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-1-[(2S,3S)-3-[(2,4-difluorophenyl)carbamoylamino]-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 11865809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).