5-[[(2R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-3,3-dimethylbutan-2-yl]-[3-(2-trimethylsilylethoxycarbonylamino)propyl]amino]-5-oxopentanoic acid

C37H51F2N3O5Si — CID 175422122

IUPAC5-[[(2R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-3,3-dimethylbutan-2-yl]-[3-(2-trimethylsilylethoxycarbonylamino)propyl]amino]-5-oxopentanoic acid
SMILESCC(C)(C)[C@@H](Cc1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CCCNC(=O)OCC[Si](C)(C)C)C(=O)CCCC(=O)O
InChIInChI=1S/C37H51F2N3O5Si/c1-37(2,3)33(42(34(43)14-10-15-35(44)45)19-11-18-40-36(46)47-20-21-48(4,5)6)24-30-22-28(31-23-29(38)16-17-32(31)39)26-41(30)25-27-12-8-7-9-13-27/h7-9,12-13,16-17,22-23,26,33H,10-11,14-15,18-21,24-25H2,1-6H3,(H,40,46)(H,44,45)/t33-/m1/s1
InChIKeyYOBZYTQAGJOPDE-MGBGTMOVSA-N
MW683.91 g/mol
LogP7.98
Rot. Bonds17

About 5-[[(2R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-3,3-dimethylbutan-2-yl]-[3-(2-trimethylsilylethoxycarbonylamino)propyl]amino]-5-oxopentanoic acid

5-[[(2R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-3,3-dimethylbutan-2-yl]-[3-(2-trimethylsilylethoxycarbonylamino)propyl]amino]-5-oxopentanoic acid (PubChem CID 175422122) has the molecular formula C37H51F2N3O5Si and a molecular weight of 683.91 g/mol. Its IUPAC name is 5-[[(2R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-3,3-dimethylbutan-2-yl]-[3-(2-trimethylsilylethoxycarbonylamino)propyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[(2R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-3,3-dimethylbutan-2-yl]-[3-(2-trimethylsilylethoxycarbonylamino)propyl]amino]-5-oxopentanoic acid
PubChem CID175422122
Molecular FormulaC37H51F2N3O5Si
Molecular Weight683.91 g/mol
Exact Mass683.36
IUPAC Name5-[[(2R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-3,3-dimethylbutan-2-yl]-[3-(2-trimethylsilylethoxycarbonylamino)propyl]amino]-5-oxopentanoic acid
SMILESCC(C)(C)[C@@H](Cc1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CCCNC(=O)OCC[Si](C)(C)C)C(=O)CCCC(=O)O
InChIInChI=1S/C37H51F2N3O5Si/c1-37(2,3)33(42(34(43)14-10-15-35(44)45)19-11-18-40-36(46)47-20-21-48(4,5)6)24-30-22-28(31-23-29(38)16-17-32(31)39)26-41(30)25-27-12-8-7-9-13-27/h7-9,12-13,16-17,22-23,26,33H,10-11,14-15,18-21,24-25H2,1-6H3,(H,40,46)(H,44,45)/t33-/m1/s1
InChIKeyYOBZYTQAGJOPDE-MGBGTMOVSA-N
XLogP7.98
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.91
LogP ≤ 57.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-3,3-dimethylbutan-2-yl]-[3-(2-trimethylsilylethoxycarbonylamino)propyl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-[[(2R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-3,3-dimethylbutan-2-yl]-[3-(2-trimethylsilylethoxycarbonylamino)propyl]amino]-5-oxopentanoic acid (CID 175422122) is 5-[[(2R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-3,3-dimethylbutan-2-yl]-[3-(2-trimethylsilylethoxycarbonylamino)propyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[[(2R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-3,3-dimethylbutan-2-yl]-[3-(2-trimethylsilylethoxycarbonylamino)propyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-[[(2R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-3,3-dimethylbutan-2-yl]-[3-(2-trimethylsilylethoxycarbonylamino)propyl]amino]-5-oxopentanoic acid is CC(C)(C)[C@@H](Cc1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CCCNC(=O)OCC[Si](C)(C)C)C(=O)CCCC(=O)O.
What is the InChIKey of 5-[[(2R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-3,3-dimethylbutan-2-yl]-[3-(2-trimethylsilylethoxycarbonylamino)propyl]amino]-5-oxopentanoic acid?
The InChIKey is YOBZYTQAGJOPDE-MGBGTMOVSA-N. The full InChI is InChI=1S/C37H51F2N3O5Si/c1-37(2,3)33(42(34(43)14-10-15-35(44)45)19-11-18-40-36(46)47-20-21-48(4,5)6)24-30-22-28(31-23-29(38)16-17-32(31)39)26-41(30)25-27-12-8-7-9-13-27/h7-9,12-13,16-17,22-23,26,33H,10-11,14-15,18-21,24-25H2,1-6H3,(H,40,46)(H,44,45)/t33-/m1/s1.
What are the key properties of 5-[[(2R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-3,3-dimethylbutan-2-yl]-[3-(2-trimethylsilylethoxycarbonylamino)propyl]amino]-5-oxopentanoic acid?
5-[[(2R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-3,3-dimethylbutan-2-yl]-[3-(2-trimethylsilylethoxycarbonylamino)propyl]amino]-5-oxopentanoic acid has a molecular weight of 683.91 g/mol, XLogP of 7.98, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-3,3-dimethylbutan-2-yl]-[3-(2-trimethylsilylethoxycarbonylamino)propyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 175422122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).