4-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-benzyl-2,2-difluoro-3-hydroxy-5-[4-(pyridin-2-ylmethoxy)phenyl]-N-(3-pyridin-3-ylpropanoyl)pentanamide

C37H41F2N5O5 — CID 54313614

IUPAC4-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-benzyl-2,2-difluoro-3-hydroxy-5-[4-(pyridin-2-ylmethoxy)phenyl]-N-(3-pyridin-3-ylpropanoyl)pentanamide
SMILESCC(C)[C@H](N)C(=O)NC(Cc1ccc(OCc2ccccn2)cc1)C(O)C(F)(F)C(=O)N(Cc1ccccc1)C(=O)CCc1cccnc1
InChIInChI=1S/C37H41F2N5O5/c1-25(2)33(40)35(47)43-31(21-26-13-16-30(17-14-26)49-24-29-12-6-7-20-42-29)34(46)37(38,39)36(48)44(23-28-9-4-3-5-10-28)32(45)18-15-27-11-8-19-41-22-27/h3-14,16-17,19-20,22,25,31,33-34,46H,15,18,21,23-24,40H2,1-2H3,(H,43,47)/t31?,33-,34?/m0/s1
InChIKeySMPNVUNBLJDQEC-VOTNUIJPSA-N
MW673.76 g/mol
LogP4.25
Rot. Bonds16

About 4-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-benzyl-2,2-difluoro-3-hydroxy-5-[4-(pyridin-2-ylmethoxy)phenyl]-N-(3-pyridin-3-ylpropanoyl)pentanamide

4-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-benzyl-2,2-difluoro-3-hydroxy-5-[4-(pyridin-2-ylmethoxy)phenyl]-N-(3-pyridin-3-ylpropanoyl)pentanamide (PubChem CID 54313614) has the molecular formula C37H41F2N5O5 and a molecular weight of 673.76 g/mol. Its IUPAC name is 4-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-benzyl-2,2-difluoro-3-hydroxy-5-[4-(pyridin-2-ylmethoxy)phenyl]-N-(3-pyridin-3-ylpropanoyl)pentanamide.

Molecular Properties

Compound Name4-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-benzyl-2,2-difluoro-3-hydroxy-5-[4-(pyridin-2-ylmethoxy)phenyl]-N-(3-pyridin-3-ylpropanoyl)pentanamide
PubChem CID54313614
Molecular FormulaC37H41F2N5O5
Molecular Weight673.76 g/mol
Exact Mass673.31
IUPAC Name4-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-benzyl-2,2-difluoro-3-hydroxy-5-[4-(pyridin-2-ylmethoxy)phenyl]-N-(3-pyridin-3-ylpropanoyl)pentanamide
SMILESCC(C)[C@H](N)C(=O)NC(Cc1ccc(OCc2ccccn2)cc1)C(O)C(F)(F)C(=O)N(Cc1ccccc1)C(=O)CCc1cccnc1
InChIInChI=1S/C37H41F2N5O5/c1-25(2)33(40)35(47)43-31(21-26-13-16-30(17-14-26)49-24-29-12-6-7-20-42-29)34(46)37(38,39)36(48)44(23-28-9-4-3-5-10-28)32(45)18-15-27-11-8-19-41-22-27/h3-14,16-17,19-20,22,25,31,33-34,46H,15,18,21,23-24,40H2,1-2H3,(H,43,47)/t31?,33-,34?/m0/s1
InChIKeySMPNVUNBLJDQEC-VOTNUIJPSA-N
XLogP4.25
TPSA147.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500673.76
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-benzyl-2,2-difluoro-3-hydroxy-5-[4-(pyridin-2-ylmethoxy)phenyl]-N-(3-pyridin-3-ylpropanoyl)pentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-benzyl-2,2-difluoro-3-hydroxy-5-[4-(pyridin-2-ylmethoxy)phenyl]-N-(3-pyridin-3-ylpropanoyl)pentanamide?
The IUPAC name of 4-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-benzyl-2,2-difluoro-3-hydroxy-5-[4-(pyridin-2-ylmethoxy)phenyl]-N-(3-pyridin-3-ylpropanoyl)pentanamide (CID 54313614) is 4-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-benzyl-2,2-difluoro-3-hydroxy-5-[4-(pyridin-2-ylmethoxy)phenyl]-N-(3-pyridin-3-ylpropanoyl)pentanamide.
What is the SMILES notation for 4-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-benzyl-2,2-difluoro-3-hydroxy-5-[4-(pyridin-2-ylmethoxy)phenyl]-N-(3-pyridin-3-ylpropanoyl)pentanamide?
The canonical SMILES for 4-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-benzyl-2,2-difluoro-3-hydroxy-5-[4-(pyridin-2-ylmethoxy)phenyl]-N-(3-pyridin-3-ylpropanoyl)pentanamide is CC(C)[C@H](N)C(=O)NC(Cc1ccc(OCc2ccccn2)cc1)C(O)C(F)(F)C(=O)N(Cc1ccccc1)C(=O)CCc1cccnc1.
What is the InChIKey of 4-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-benzyl-2,2-difluoro-3-hydroxy-5-[4-(pyridin-2-ylmethoxy)phenyl]-N-(3-pyridin-3-ylpropanoyl)pentanamide?
The InChIKey is SMPNVUNBLJDQEC-VOTNUIJPSA-N. The full InChI is InChI=1S/C37H41F2N5O5/c1-25(2)33(40)35(47)43-31(21-26-13-16-30(17-14-26)49-24-29-12-6-7-20-42-29)34(46)37(38,39)36(48)44(23-28-9-4-3-5-10-28)32(45)18-15-27-11-8-19-41-22-27/h3-14,16-17,19-20,22,25,31,33-34,46H,15,18,21,23-24,40H2,1-2H3,(H,43,47)/t31?,33-,34?/m0/s1.
What are the key properties of 4-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-benzyl-2,2-difluoro-3-hydroxy-5-[4-(pyridin-2-ylmethoxy)phenyl]-N-(3-pyridin-3-ylpropanoyl)pentanamide?
4-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-benzyl-2,2-difluoro-3-hydroxy-5-[4-(pyridin-2-ylmethoxy)phenyl]-N-(3-pyridin-3-ylpropanoyl)pentanamide has a molecular weight of 673.76 g/mol, XLogP of 4.25, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-benzyl-2,2-difluoro-3-hydroxy-5-[4-(pyridin-2-ylmethoxy)phenyl]-N-(3-pyridin-3-ylpropanoyl)pentanamide is sourced from PubChem (CID 54313614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).