(3R)-5,5-difluoro-3-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanoic acid

C25H37F2N3O6 — CID 22209808

IUPAC(3R)-5,5-difluoro-3-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanoic acid
SMILESCCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(=O)O)CC(F)F
InChIInChI=1S/C25H37F2N3O6/c1-5-16(4)22(30-25(35)36-14-17-9-7-6-8-10-17)24(34)29-19(11-15(2)3)23(33)28-18(12-20(26)27)13-21(31)32/h6-10,15-16,18-20,22H,5,11-14H2,1-4H3,(H,28,33)(H,29,34)(H,30,35)(H,31,32)/t16?,18-,19-,22-/m0/s1
InChIKeyDZERJEVGAUXAKW-XIVBWVOZSA-N
MW513.58 g/mol
LogP3.47
Rot. Bonds15

About (3R)-5,5-difluoro-3-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanoic acid

(3R)-5,5-difluoro-3-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanoic acid (PubChem CID 22209808) has the molecular formula C25H37F2N3O6 and a molecular weight of 513.58 g/mol. Its IUPAC name is (3R)-5,5-difluoro-3-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(3R)-5,5-difluoro-3-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanoic acid
PubChem CID22209808
Molecular FormulaC25H37F2N3O6
Molecular Weight513.58 g/mol
Exact Mass513.27
IUPAC Name(3R)-5,5-difluoro-3-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanoic acid
SMILESCCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(=O)O)CC(F)F
InChIInChI=1S/C25H37F2N3O6/c1-5-16(4)22(30-25(35)36-14-17-9-7-6-8-10-17)24(34)29-19(11-15(2)3)23(33)28-18(12-20(26)27)13-21(31)32/h6-10,15-16,18-20,22H,5,11-14H2,1-4H3,(H,28,33)(H,29,34)(H,30,35)(H,31,32)/t16?,18-,19-,22-/m0/s1
InChIKeyDZERJEVGAUXAKW-XIVBWVOZSA-N
XLogP3.47
TPSA133.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.58
LogP ≤ 53.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (3R)-5,5-difluoro-3-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-5,5-difluoro-3-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanoic acid?
The IUPAC name of (3R)-5,5-difluoro-3-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanoic acid (CID 22209808) is (3R)-5,5-difluoro-3-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanoic acid.
What is the SMILES notation for (3R)-5,5-difluoro-3-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanoic acid?
The canonical SMILES for (3R)-5,5-difluoro-3-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanoic acid is CCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(=O)O)CC(F)F.
What is the InChIKey of (3R)-5,5-difluoro-3-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanoic acid?
The InChIKey is DZERJEVGAUXAKW-XIVBWVOZSA-N. The full InChI is InChI=1S/C25H37F2N3O6/c1-5-16(4)22(30-25(35)36-14-17-9-7-6-8-10-17)24(34)29-19(11-15(2)3)23(33)28-18(12-20(26)27)13-21(31)32/h6-10,15-16,18-20,22H,5,11-14H2,1-4H3,(H,28,33)(H,29,34)(H,30,35)(H,31,32)/t16?,18-,19-,22-/m0/s1.
What are the key properties of (3R)-5,5-difluoro-3-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanoic acid?
(3R)-5,5-difluoro-3-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanoic acid has a molecular weight of 513.58 g/mol, XLogP of 3.47, 15 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5,5-difluoro-3-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanoic acid is sourced from PubChem (CID 22209808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).