3-[2-[2-[[(2S)-4,4-difluoro-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]amino]pentanoyl]amino]butanoyl]amino]ethyl]phenyl]propanoic acid

C31H48F2N4O7 — CID 507428

IUPAC3-[2-[2-[[(2S)-4,4-difluoro-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]amino]pentanoyl]amino]butanoyl]amino]ethyl]phenyl]propanoic acid
SMILESCC(C)COC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(F)F)C(=O)NCCc1ccccc1CCC(=O)O)C(C)C
InChIInChI=1S/C31H48F2N4O7/c1-18(2)15-23(36-30(42)27(20(5)6)37-31(43)44-17-19(3)4)29(41)35-24(16-25(32)33)28(40)34-14-13-22-10-8-7-9-21(22)11-12-26(38)39/h7-10,18-20,23-25,27H,11-17H2,1-6H3,(H,34,40)(H,35,41)(H,36,42)(H,37,43)(H,38,39)/t23-,24-,27-/m0/s1
InChIKeyXJPRNXXJGBYXJB-DPZBCOQUSA-N
MW626.74 g/mol
LogP3.44
Rot. Bonds19

About 3-[2-[2-[[(2S)-4,4-difluoro-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]amino]pentanoyl]amino]butanoyl]amino]ethyl]phenyl]propanoic acid

3-[2-[2-[[(2S)-4,4-difluoro-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]amino]pentanoyl]amino]butanoyl]amino]ethyl]phenyl]propanoic acid (PubChem CID 507428) has the molecular formula C31H48F2N4O7 and a molecular weight of 626.74 g/mol. Its IUPAC name is 3-[2-[2-[[(2S)-4,4-difluoro-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]amino]pentanoyl]amino]butanoyl]amino]ethyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-[[(2S)-4,4-difluoro-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]amino]pentanoyl]amino]butanoyl]amino]ethyl]phenyl]propanoic acid
PubChem CID507428
Molecular FormulaC31H48F2N4O7
Molecular Weight626.74 g/mol
Exact Mass626.35
IUPAC Name3-[2-[2-[[(2S)-4,4-difluoro-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]amino]pentanoyl]amino]butanoyl]amino]ethyl]phenyl]propanoic acid
SMILESCC(C)COC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(F)F)C(=O)NCCc1ccccc1CCC(=O)O)C(C)C
InChIInChI=1S/C31H48F2N4O7/c1-18(2)15-23(36-30(42)27(20(5)6)37-31(43)44-17-19(3)4)29(41)35-24(16-25(32)33)28(40)34-14-13-22-10-8-7-9-21(22)11-12-26(38)39/h7-10,18-20,23-25,27H,11-17H2,1-6H3,(H,34,40)(H,35,41)(H,36,42)(H,37,43)(H,38,39)/t23-,24-,27-/m0/s1
InChIKeyXJPRNXXJGBYXJB-DPZBCOQUSA-N
XLogP3.44
TPSA162.93 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.74
LogP ≤ 53.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 3-[2-[2-[[(2S)-4,4-difluoro-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]amino]pentanoyl]amino]butanoyl]amino]ethyl]phenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[[(2S)-4,4-difluoro-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]amino]pentanoyl]amino]butanoyl]amino]ethyl]phenyl]propanoic acid?
The IUPAC name of 3-[2-[2-[[(2S)-4,4-difluoro-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]amino]pentanoyl]amino]butanoyl]amino]ethyl]phenyl]propanoic acid (CID 507428) is 3-[2-[2-[[(2S)-4,4-difluoro-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]amino]pentanoyl]amino]butanoyl]amino]ethyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-[2-[[(2S)-4,4-difluoro-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]amino]pentanoyl]amino]butanoyl]amino]ethyl]phenyl]propanoic acid?
The canonical SMILES for 3-[2-[2-[[(2S)-4,4-difluoro-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]amino]pentanoyl]amino]butanoyl]amino]ethyl]phenyl]propanoic acid is CC(C)COC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(F)F)C(=O)NCCc1ccccc1CCC(=O)O)C(C)C.
What is the InChIKey of 3-[2-[2-[[(2S)-4,4-difluoro-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]amino]pentanoyl]amino]butanoyl]amino]ethyl]phenyl]propanoic acid?
The InChIKey is XJPRNXXJGBYXJB-DPZBCOQUSA-N. The full InChI is InChI=1S/C31H48F2N4O7/c1-18(2)15-23(36-30(42)27(20(5)6)37-31(43)44-17-19(3)4)29(41)35-24(16-25(32)33)28(40)34-14-13-22-10-8-7-9-21(22)11-12-26(38)39/h7-10,18-20,23-25,27H,11-17H2,1-6H3,(H,34,40)(H,35,41)(H,36,42)(H,37,43)(H,38,39)/t23-,24-,27-/m0/s1.
What are the key properties of 3-[2-[2-[[(2S)-4,4-difluoro-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]amino]pentanoyl]amino]butanoyl]amino]ethyl]phenyl]propanoic acid?
3-[2-[2-[[(2S)-4,4-difluoro-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]amino]pentanoyl]amino]butanoyl]amino]ethyl]phenyl]propanoic acid has a molecular weight of 626.74 g/mol, XLogP of 3.44, 19 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[[(2S)-4,4-difluoro-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]amino]pentanoyl]amino]butanoyl]amino]ethyl]phenyl]propanoic acid is sourced from PubChem (CID 507428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).