N-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-methyl-2-(trifluoromethyl)furan-3-carboxamide

C37H41F3N4O5 — CID 6539332

IUPACN-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-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(-c3ccccc3)cc2)C(N)=O)C(C)C)c(C(F)(F)F)o1
InChIInChI=1S/C37H41F3N4O5/c1-22(2)32(44-35(47)28-18-23(3)49-33(28)37(38,39)40)36(48)43-29(19-24-10-6-4-7-11-24)31(45)21-42-30(34(41)46)20-25-14-16-27(17-15-25)26-12-8-5-9-13-26/h4-18,22,29-32,42,45H,19-21H2,1-3H3,(H2,41,46)(H,43,48)(H,44,47)/t29-,30-,31-,32-/m0/s1
InChIKeyKAIDHVMPLQARJO-YDPTYEFTSA-N
MW678.75 g/mol
LogP4.80
Rot. Bonds15

About N-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-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-1-oxo-3-(4-phenylphenyl)propan-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 6539332) has the molecular formula C37H41F3N4O5 and a molecular weight of 678.75 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-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-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-methyl-2-(trifluoromethyl)furan-3-carboxamide
PubChem CID6539332
Molecular FormulaC37H41F3N4O5
Molecular Weight678.75 g/mol
Exact Mass678.30
IUPAC NameN-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-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(-c3ccccc3)cc2)C(N)=O)C(C)C)c(C(F)(F)F)o1
InChIInChI=1S/C37H41F3N4O5/c1-22(2)32(44-35(47)28-18-23(3)49-33(28)37(38,39)40)36(48)43-29(19-24-10-6-4-7-11-24)31(45)21-42-30(34(41)46)20-25-14-16-27(17-15-25)26-12-8-5-9-13-26/h4-18,22,29-32,42,45H,19-21H2,1-3H3,(H2,41,46)(H,43,48)(H,44,47)/t29-,30-,31-,32-/m0/s1
InChIKeyKAIDHVMPLQARJO-YDPTYEFTSA-N
XLogP4.80
TPSA146.69 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500678.75
LogP ≤ 54.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze N-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-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-1-oxo-3-(4-phenylphenyl)propan-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-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-methyl-2-(trifluoromethyl)furan-3-carboxamide (CID 6539332) is N-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-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-1-oxo-3-(4-phenylphenyl)propan-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-1-oxo-3-(4-phenylphenyl)propan-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(-c3ccccc3)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-1-oxo-3-(4-phenylphenyl)propan-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 KAIDHVMPLQARJO-YDPTYEFTSA-N. The full InChI is InChI=1S/C37H41F3N4O5/c1-22(2)32(44-35(47)28-18-23(3)49-33(28)37(38,39)40)36(48)43-29(19-24-10-6-4-7-11-24)31(45)21-42-30(34(41)46)20-25-14-16-27(17-15-25)26-12-8-5-9-13-26/h4-18,22,29-32,42,45H,19-21H2,1-3H3,(H2,41,46)(H,43,48)(H,44,47)/t29-,30-,31-,32-/m0/s1.
What are the key properties of N-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-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-1-oxo-3-(4-phenylphenyl)propan-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 678.75 g/mol, XLogP of 4.80, 15 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-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 6539332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).