N-[(2S)-1-[[1-[[1-[(6-amino-1,1,1-trifluoro-2-hydroxyhexan-3-yl)amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-phenylbenzamide

C37H46F3N5O5 — CID 162593716

IUPACN-[(2S)-1-[[1-[[1-[(6-amino-1,1,1-trifluoro-2-hydroxyhexan-3-yl)amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-phenylbenzamide
SMILESCC(C)[C@H](NC(=O)c1ccc(-c2ccccc2)cc1)C(=O)NC(Cc1ccccc1)C(=O)NC(C)(C)C(=O)NC(CCCN)C(O)C(F)(F)F
InChIInChI=1S/C37H46F3N5O5/c1-23(2)30(44-32(47)27-19-17-26(18-20-27)25-14-9-6-10-15-25)34(49)42-29(22-24-12-7-5-8-13-24)33(48)45-36(3,4)35(50)43-28(16-11-21-41)31(46)37(38,39)40/h5-10,12-15,17-20,23,28-31,46H,11,16,21-22,41H2,1-4H3,(H,42,49)(H,43,50)(H,44,47)(H,45,48)/t28?,29?,30-,31?/m0/s1
InChIKeyFNRGKZQENFXLKC-PCQZLOAOSA-N
MW697.80 g/mol
LogP3.88
Rot. Bonds16

About N-[(2S)-1-[[1-[[1-[(6-amino-1,1,1-trifluoro-2-hydroxyhexan-3-yl)amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-phenylbenzamide

N-[(2S)-1-[[1-[[1-[(6-amino-1,1,1-trifluoro-2-hydroxyhexan-3-yl)amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-phenylbenzamide (PubChem CID 162593716) has the molecular formula C37H46F3N5O5 and a molecular weight of 697.80 g/mol. Its IUPAC name is N-[(2S)-1-[[1-[[1-[(6-amino-1,1,1-trifluoro-2-hydroxyhexan-3-yl)amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-phenylbenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[[1-[[1-[(6-amino-1,1,1-trifluoro-2-hydroxyhexan-3-yl)amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-phenylbenzamide
PubChem CID162593716
Molecular FormulaC37H46F3N5O5
Molecular Weight697.80 g/mol
Exact Mass697.35
IUPAC NameN-[(2S)-1-[[1-[[1-[(6-amino-1,1,1-trifluoro-2-hydroxyhexan-3-yl)amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-phenylbenzamide
SMILESCC(C)[C@H](NC(=O)c1ccc(-c2ccccc2)cc1)C(=O)NC(Cc1ccccc1)C(=O)NC(C)(C)C(=O)NC(CCCN)C(O)C(F)(F)F
InChIInChI=1S/C37H46F3N5O5/c1-23(2)30(44-32(47)27-19-17-26(18-20-27)25-14-9-6-10-15-25)34(49)42-29(22-24-12-7-5-8-13-24)33(48)45-36(3,4)35(50)43-28(16-11-21-41)31(46)37(38,39)40/h5-10,12-15,17-20,23,28-31,46H,11,16,21-22,41H2,1-4H3,(H,42,49)(H,43,50)(H,44,47)(H,45,48)/t28?,29?,30-,31?/m0/s1
InChIKeyFNRGKZQENFXLKC-PCQZLOAOSA-N
XLogP3.88
TPSA162.65 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.80
LogP ≤ 53.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze N-[(2S)-1-[[1-[[1-[(6-amino-1,1,1-trifluoro-2-hydroxyhexan-3-yl)amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-phenylbenzamide with MolForge

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Related Compounds

N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-(4-fluorophenyl)benzamide
CID 86300947
N-[1-[[1-[[1-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)carbamoyl]cyclopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-phenylbenzamide
CID 123531410
N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)amino]-1-oxopropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-phenylbenzamide
CID 86302057
2-[[2-[[3-methyl-2-[(4-phenylbenzoyl)amino]butanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 123991972
(5S)-N-(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)-2,2-dimethyl-4-oxo-5-[[(2S)-4-oxo-4-(4-phenylphenyl)-2-propan-2-ylbutanoyl]amino]-6-phenylhexanamide
CID 162251685
[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S)-6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamothioic S-acid
CID 118700038
(2S)-N-[(2S)-6-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)amino]-3,6-dioxo-1-phenylhexan-2-yl]-4-oxo-4-(4-phenylphenyl)-2-propan-2-ylbutanamide
CID 158639531
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid
CID 18310116
N-[2-[[(2S)-1-[[(2S)-1-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-4-(4-methylsulfanylphenyl)benzamide
CID 144699370
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid
CID 18310173
2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid
CID 18492623
propan-2-yl 2-[[3-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]butanoyl]amino]-3-phenylpropanoate
CID 5162329

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[1-[[1-[(6-amino-1,1,1-trifluoro-2-hydroxyhexan-3-yl)amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-phenylbenzamide?
The IUPAC name of N-[(2S)-1-[[1-[[1-[(6-amino-1,1,1-trifluoro-2-hydroxyhexan-3-yl)amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-phenylbenzamide (CID 162593716) is N-[(2S)-1-[[1-[[1-[(6-amino-1,1,1-trifluoro-2-hydroxyhexan-3-yl)amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-phenylbenzamide.
What is the SMILES notation for N-[(2S)-1-[[1-[[1-[(6-amino-1,1,1-trifluoro-2-hydroxyhexan-3-yl)amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-phenylbenzamide?
The canonical SMILES for N-[(2S)-1-[[1-[[1-[(6-amino-1,1,1-trifluoro-2-hydroxyhexan-3-yl)amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-phenylbenzamide is CC(C)[C@H](NC(=O)c1ccc(-c2ccccc2)cc1)C(=O)NC(Cc1ccccc1)C(=O)NC(C)(C)C(=O)NC(CCCN)C(O)C(F)(F)F.
What is the InChIKey of N-[(2S)-1-[[1-[[1-[(6-amino-1,1,1-trifluoro-2-hydroxyhexan-3-yl)amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-phenylbenzamide?
The InChIKey is FNRGKZQENFXLKC-PCQZLOAOSA-N. The full InChI is InChI=1S/C37H46F3N5O5/c1-23(2)30(44-32(47)27-19-17-26(18-20-27)25-14-9-6-10-15-25)34(49)42-29(22-24-12-7-5-8-13-24)33(48)45-36(3,4)35(50)43-28(16-11-21-41)31(46)37(38,39)40/h5-10,12-15,17-20,23,28-31,46H,11,16,21-22,41H2,1-4H3,(H,42,49)(H,43,50)(H,44,47)(H,45,48)/t28?,29?,30-,31?/m0/s1.
What are the key properties of N-[(2S)-1-[[1-[[1-[(6-amino-1,1,1-trifluoro-2-hydroxyhexan-3-yl)amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-phenylbenzamide?
N-[(2S)-1-[[1-[[1-[(6-amino-1,1,1-trifluoro-2-hydroxyhexan-3-yl)amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-phenylbenzamide has a molecular weight of 697.80 g/mol, XLogP of 3.88, 16 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[1-[[1-[(6-amino-1,1,1-trifluoro-2-hydroxyhexan-3-yl)amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-phenylbenzamide is sourced from PubChem (CID 162593716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).