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

C24H29F2N5O5 — CID 7049571

IUPACmethyl (2R)-2-[[(2S,3S)-3-[(2,4-difluorophenyl)carbamoylamino]-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@H](NC(=O)[C@@H]1[C@@H](NC(=O)Nc2ccc(F)cc2F)CCN1C(=O)c1cccn1C)C(C)C
InChIInChI=1S/C24H29F2N5O5/c1-13(2)19(23(34)36-4)29-21(32)20-17(9-11-31(20)22(33)18-6-5-10-30(18)3)28-24(35)27-16-8-7-14(25)12-15(16)26/h5-8,10,12-13,17,19-20H,9,11H2,1-4H3,(H,29,32)(H2,27,28,35)/t17-,19+,20-/m0/s1
InChIKeyZLZLMHDIKVHHCG-SXLOBPIMSA-N
MW505.52 g/mol
LogP2.02
Rot. Bonds7

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

methyl (2R)-2-[[(2S,3S)-3-[(2,4-difluorophenyl)carbamoylamino]-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate (PubChem CID 7049571) has the molecular formula C24H29F2N5O5 and a molecular weight of 505.52 g/mol. Its IUPAC name is methyl (2R)-2-[[(2S,3S)-3-[(2,4-difluorophenyl)carbamoylamino]-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[(2S,3S)-3-[(2,4-difluorophenyl)carbamoylamino]-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate
PubChem CID7049571
Molecular FormulaC24H29F2N5O5
Molecular Weight505.52 g/mol
Exact Mass505.21
IUPAC Namemethyl (2R)-2-[[(2S,3S)-3-[(2,4-difluorophenyl)carbamoylamino]-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@H](NC(=O)[C@@H]1[C@@H](NC(=O)Nc2ccc(F)cc2F)CCN1C(=O)c1cccn1C)C(C)C
InChIInChI=1S/C24H29F2N5O5/c1-13(2)19(23(34)36-4)29-21(32)20-17(9-11-31(20)22(33)18-6-5-10-30(18)3)28-24(35)27-16-8-7-14(25)12-15(16)26/h5-8,10,12-13,17,19-20H,9,11H2,1-4H3,(H,29,32)(H2,27,28,35)/t17-,19+,20-/m0/s1
InChIKeyZLZLMHDIKVHHCG-SXLOBPIMSA-N
XLogP2.02
TPSA121.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.52
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(2S,3S)-3-[(2,4-difluorophenyl)carbamoylamino]-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2R)-2-[[(2S,3S)-3-[(2,4-difluorophenyl)carbamoylamino]-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate (CID 7049571) is methyl (2R)-2-[[(2S,3S)-3-[(2,4-difluorophenyl)carbamoylamino]-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2R)-2-[[(2S,3S)-3-[(2,4-difluorophenyl)carbamoylamino]-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2R)-2-[[(2S,3S)-3-[(2,4-difluorophenyl)carbamoylamino]-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate is COC(=O)[C@H](NC(=O)[C@@H]1[C@@H](NC(=O)Nc2ccc(F)cc2F)CCN1C(=O)c1cccn1C)C(C)C.
What is the InChIKey of methyl (2R)-2-[[(2S,3S)-3-[(2,4-difluorophenyl)carbamoylamino]-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate?
The InChIKey is ZLZLMHDIKVHHCG-SXLOBPIMSA-N. The full InChI is InChI=1S/C24H29F2N5O5/c1-13(2)19(23(34)36-4)29-21(32)20-17(9-11-31(20)22(33)18-6-5-10-30(18)3)28-24(35)27-16-8-7-14(25)12-15(16)26/h5-8,10,12-13,17,19-20H,9,11H2,1-4H3,(H,29,32)(H2,27,28,35)/t17-,19+,20-/m0/s1.
What are the key properties of methyl (2R)-2-[[(2S,3S)-3-[(2,4-difluorophenyl)carbamoylamino]-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate?
methyl (2R)-2-[[(2S,3S)-3-[(2,4-difluorophenyl)carbamoylamino]-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate has a molecular weight of 505.52 g/mol, XLogP of 2.02, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[(2S,3S)-3-[(2,4-difluorophenyl)carbamoylamino]-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate is sourced from PubChem (CID 7049571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).