4-[[2-[(3-amino-4-fluorobutyl)-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]amino]-2-methyl-4-oxobutanoic acid

C33H41F3N4O4 — CID 135193592

IUPAC4-[[2-[(3-amino-4-fluorobutyl)-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]amino]-2-methyl-4-oxobutanoic acid
SMILESCC(CC(=O)NCC(=O)N(CCC(N)CF)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)C(=O)O
InChIInChI=1S/C33H41F3N4O4/c1-21(32(43)44)14-29(41)38-18-30(42)40(13-12-25(37)17-34)31(33(2,3)4)28-15-23(26-16-24(35)10-11-27(26)36)20-39(28)19-22-8-6-5-7-9-22/h5-11,15-16,20-21,25,31H,12-14,17-19,37H2,1-4H3,(H,38,41)(H,43,44)/t21?,25?,31-/m0/s1
InChIKeyLUJJQZWPBXEQJJ-XIEAXVPLSA-N
MW614.71 g/mol
LogP5.31
Rot. Bonds14

About 4-[[2-[(3-amino-4-fluorobutyl)-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]amino]-2-methyl-4-oxobutanoic acid

4-[[2-[(3-amino-4-fluorobutyl)-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]amino]-2-methyl-4-oxobutanoic acid (PubChem CID 135193592) has the molecular formula C33H41F3N4O4 and a molecular weight of 614.71 g/mol. Its IUPAC name is 4-[[2-[(3-amino-4-fluorobutyl)-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]amino]-2-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[2-[(3-amino-4-fluorobutyl)-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]amino]-2-methyl-4-oxobutanoic acid
PubChem CID135193592
Molecular FormulaC33H41F3N4O4
Molecular Weight614.71 g/mol
Exact Mass614.31
IUPAC Name4-[[2-[(3-amino-4-fluorobutyl)-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]amino]-2-methyl-4-oxobutanoic acid
SMILESCC(CC(=O)NCC(=O)N(CCC(N)CF)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)C(=O)O
InChIInChI=1S/C33H41F3N4O4/c1-21(32(43)44)14-29(41)38-18-30(42)40(13-12-25(37)17-34)31(33(2,3)4)28-15-23(26-16-24(35)10-11-27(26)36)20-39(28)19-22-8-6-5-7-9-22/h5-11,15-16,20-21,25,31H,12-14,17-19,37H2,1-4H3,(H,38,41)(H,43,44)/t21?,25?,31-/m0/s1
InChIKeyLUJJQZWPBXEQJJ-XIEAXVPLSA-N
XLogP5.31
TPSA117.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.71
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[[2-[(3-amino-4-fluorobutyl)-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]amino]-2-methyl-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(3-amino-4-fluorobutyl)-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]amino]-2-methyl-4-oxobutanoic acid?
The IUPAC name of 4-[[2-[(3-amino-4-fluorobutyl)-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]amino]-2-methyl-4-oxobutanoic acid (CID 135193592) is 4-[[2-[(3-amino-4-fluorobutyl)-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]amino]-2-methyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[[2-[(3-amino-4-fluorobutyl)-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]amino]-2-methyl-4-oxobutanoic acid?
The canonical SMILES for 4-[[2-[(3-amino-4-fluorobutyl)-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]amino]-2-methyl-4-oxobutanoic acid is CC(CC(=O)NCC(=O)N(CCC(N)CF)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)C(=O)O.
What is the InChIKey of 4-[[2-[(3-amino-4-fluorobutyl)-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]amino]-2-methyl-4-oxobutanoic acid?
The InChIKey is LUJJQZWPBXEQJJ-XIEAXVPLSA-N. The full InChI is InChI=1S/C33H41F3N4O4/c1-21(32(43)44)14-29(41)38-18-30(42)40(13-12-25(37)17-34)31(33(2,3)4)28-15-23(26-16-24(35)10-11-27(26)36)20-39(28)19-22-8-6-5-7-9-22/h5-11,15-16,20-21,25,31H,12-14,17-19,37H2,1-4H3,(H,38,41)(H,43,44)/t21?,25?,31-/m0/s1.
What are the key properties of 4-[[2-[(3-amino-4-fluorobutyl)-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]amino]-2-methyl-4-oxobutanoic acid?
4-[[2-[(3-amino-4-fluorobutyl)-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]amino]-2-methyl-4-oxobutanoic acid has a molecular weight of 614.71 g/mol, XLogP of 5.31, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(3-amino-4-fluorobutyl)-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]amino]-2-methyl-4-oxobutanoic acid is sourced from PubChem (CID 135193592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).