N-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-3-[4-(1-benzofuran-2-yl)phenyl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-methyl-2-(trifluoromethyl)furan-3-carboxamide

C39H41F3N4O6 — CID 6539349

IUPACN-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-3-[4-(1-benzofuran-2-yl)phenyl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-methyl-2-(trifluoromethyl)furan-3-carboxamide
SMILESCc1cc(C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CN[C@@H](Cc2ccc(-c3cc4ccccc4o3)cc2)C(N)=O)C(C)C)c(C(F)(F)F)o1
InChIInChI=1S/C39H41F3N4O6/c1-22(2)34(46-37(49)28-17-23(3)51-35(28)39(40,41)42)38(50)45-29(18-24-9-5-4-6-10-24)31(47)21-44-30(36(43)48)19-25-13-15-26(16-14-25)33-20-27-11-7-8-12-32(27)52-33/h4-17,20,22,29-31,34,44,47H,18-19,21H2,1-3H3,(H2,43,48)(H,45,50)(H,46,49)/t29-,30-,31-,34-/m0/s1
InChIKeyNUHCGNMIDRXSBS-MEROQGEASA-N
MW718.77 g/mol
LogP5.55
Rot. Bonds15

About N-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-3-[4-(1-benzofuran-2-yl)phenyl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-methyl-2-(trifluoromethyl)furan-3-carboxamide

N-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-3-[4-(1-benzofuran-2-yl)phenyl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-methyl-2-(trifluoromethyl)furan-3-carboxamide (PubChem CID 6539349) has the molecular formula C39H41F3N4O6 and a molecular weight of 718.77 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-3-[4-(1-benzofuran-2-yl)phenyl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-methyl-2-(trifluoromethyl)furan-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-3-[4-(1-benzofuran-2-yl)phenyl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-methyl-2-(trifluoromethyl)furan-3-carboxamide
PubChem CID6539349
Molecular FormulaC39H41F3N4O6
Molecular Weight718.77 g/mol
Exact Mass718.30
IUPAC NameN-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-3-[4-(1-benzofuran-2-yl)phenyl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-methyl-2-(trifluoromethyl)furan-3-carboxamide
SMILESCc1cc(C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CN[C@@H](Cc2ccc(-c3cc4ccccc4o3)cc2)C(N)=O)C(C)C)c(C(F)(F)F)o1
InChIInChI=1S/C39H41F3N4O6/c1-22(2)34(46-37(49)28-17-23(3)51-35(28)39(40,41)42)38(50)45-29(18-24-9-5-4-6-10-24)31(47)21-44-30(36(43)48)19-25-13-15-26(16-14-25)33-20-27-11-7-8-12-32(27)52-33/h4-17,20,22,29-31,34,44,47H,18-19,21H2,1-3H3,(H2,43,48)(H,45,50)(H,46,49)/t29-,30-,31-,34-/m0/s1
InChIKeyNUHCGNMIDRXSBS-MEROQGEASA-N
XLogP5.55
TPSA159.83 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.77
LogP ≤ 55.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze N-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-3-[4-(1-benzofuran-2-yl)phenyl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-methyl-2-(trifluoromethyl)furan-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-3-[4-(1-benzofuran-2-yl)phenyl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-methyl-2-(trifluoromethyl)furan-3-carboxamide?
The IUPAC name of N-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-3-[4-(1-benzofuran-2-yl)phenyl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-methyl-2-(trifluoromethyl)furan-3-carboxamide (CID 6539349) is N-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-3-[4-(1-benzofuran-2-yl)phenyl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-methyl-2-(trifluoromethyl)furan-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-3-[4-(1-benzofuran-2-yl)phenyl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-methyl-2-(trifluoromethyl)furan-3-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-3-[4-(1-benzofuran-2-yl)phenyl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-methyl-2-(trifluoromethyl)furan-3-carboxamide is Cc1cc(C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CN[C@@H](Cc2ccc(-c3cc4ccccc4o3)cc2)C(N)=O)C(C)C)c(C(F)(F)F)o1.
What is the InChIKey of N-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-3-[4-(1-benzofuran-2-yl)phenyl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-methyl-2-(trifluoromethyl)furan-3-carboxamide?
The InChIKey is NUHCGNMIDRXSBS-MEROQGEASA-N. The full InChI is InChI=1S/C39H41F3N4O6/c1-22(2)34(46-37(49)28-17-23(3)51-35(28)39(40,41)42)38(50)45-29(18-24-9-5-4-6-10-24)31(47)21-44-30(36(43)48)19-25-13-15-26(16-14-25)33-20-27-11-7-8-12-32(27)52-33/h4-17,20,22,29-31,34,44,47H,18-19,21H2,1-3H3,(H2,43,48)(H,45,50)(H,46,49)/t29-,30-,31-,34-/m0/s1.
What are the key properties of N-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-3-[4-(1-benzofuran-2-yl)phenyl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-methyl-2-(trifluoromethyl)furan-3-carboxamide?
N-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-3-[4-(1-benzofuran-2-yl)phenyl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-methyl-2-(trifluoromethyl)furan-3-carboxamide has a molecular weight of 718.77 g/mol, XLogP of 5.55, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-3-[4-(1-benzofuran-2-yl)phenyl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-methyl-2-(trifluoromethyl)furan-3-carboxamide is sourced from PubChem (CID 6539349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).