(2R,5S)-2-methyl-5-[[(2S)-4-[3-(3-methyldiazirin-3-yl)phenyl]-4-oxo-2-propan-2-ylbutanoyl]amino]-4-oxo-6-phenyl-N-(1,1,1-trifluoro-2-hydroxy-6-oxoheptan-3-yl)hexanamide

C35H43F3N4O6 — CID 160711943

IUPAC(2R,5S)-2-methyl-5-[[(2S)-4-[3-(3-methyldiazirin-3-yl)phenyl]-4-oxo-2-propan-2-ylbutanoyl]amino]-4-oxo-6-phenyl-N-(1,1,1-trifluoro-2-hydroxy-6-oxoheptan-3-yl)hexanamide
SMILESCC(=O)CCC(NC(=O)[C@H](C)CC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)c1cccc(C2(C)N=N2)c1)C(C)C)C(O)C(F)(F)F
InChIInChI=1S/C35H43F3N4O6/c1-20(2)26(19-29(44)24-12-9-13-25(18-24)34(5)41-42-34)33(48)40-28(17-23-10-7-6-8-11-23)30(45)16-21(3)32(47)39-27(15-14-22(4)43)31(46)35(36,37)38/h6-13,18,20-21,26-28,31,46H,14-17,19H2,1-5H3,(H,39,47)(H,40,48)/t21-,26+,27?,28+,31?/m1/s1
InChIKeyRELZSVMWBOHZSX-VSWXNHOKSA-N
MW672.75 g/mol
LogP5.27
Rot. Bonds18

About (2R,5S)-2-methyl-5-[[(2S)-4-[3-(3-methyldiazirin-3-yl)phenyl]-4-oxo-2-propan-2-ylbutanoyl]amino]-4-oxo-6-phenyl-N-(1,1,1-trifluoro-2-hydroxy-6-oxoheptan-3-yl)hexanamide

(2R,5S)-2-methyl-5-[[(2S)-4-[3-(3-methyldiazirin-3-yl)phenyl]-4-oxo-2-propan-2-ylbutanoyl]amino]-4-oxo-6-phenyl-N-(1,1,1-trifluoro-2-hydroxy-6-oxoheptan-3-yl)hexanamide (PubChem CID 160711943) has the molecular formula C35H43F3N4O6 and a molecular weight of 672.75 g/mol. Its IUPAC name is (2R,5S)-2-methyl-5-[[(2S)-4-[3-(3-methyldiazirin-3-yl)phenyl]-4-oxo-2-propan-2-ylbutanoyl]amino]-4-oxo-6-phenyl-N-(1,1,1-trifluoro-2-hydroxy-6-oxoheptan-3-yl)hexanamide.

Molecular Properties

Compound Name(2R,5S)-2-methyl-5-[[(2S)-4-[3-(3-methyldiazirin-3-yl)phenyl]-4-oxo-2-propan-2-ylbutanoyl]amino]-4-oxo-6-phenyl-N-(1,1,1-trifluoro-2-hydroxy-6-oxoheptan-3-yl)hexanamide
PubChem CID160711943
Molecular FormulaC35H43F3N4O6
Molecular Weight672.75 g/mol
Exact Mass672.31
IUPAC Name(2R,5S)-2-methyl-5-[[(2S)-4-[3-(3-methyldiazirin-3-yl)phenyl]-4-oxo-2-propan-2-ylbutanoyl]amino]-4-oxo-6-phenyl-N-(1,1,1-trifluoro-2-hydroxy-6-oxoheptan-3-yl)hexanamide
SMILESCC(=O)CCC(NC(=O)[C@H](C)CC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)c1cccc(C2(C)N=N2)c1)C(C)C)C(O)C(F)(F)F
InChIInChI=1S/C35H43F3N4O6/c1-20(2)26(19-29(44)24-12-9-13-25(18-24)34(5)41-42-34)33(48)40-28(17-23-10-7-6-8-11-23)30(45)16-21(3)32(47)39-27(15-14-22(4)43)31(46)35(36,37)38/h6-13,18,20-21,26-28,31,46H,14-17,19H2,1-5H3,(H,39,47)(H,40,48)/t21-,26+,27?,28+,31?/m1/s1
InChIKeyRELZSVMWBOHZSX-VSWXNHOKSA-N
XLogP5.27
TPSA154.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.75
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2R,5S)-2-methyl-5-[[(2S)-4-[3-(3-methyldiazirin-3-yl)phenyl]-4-oxo-2-propan-2-ylbutanoyl]amino]-4-oxo-6-phenyl-N-(1,1,1-trifluoro-2-hydroxy-6-oxoheptan-3-yl)hexanamide with MolForge

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Related Compounds

(2R,5S)-2-methyl-5-[[(2S)-4-[4-(3-methyldiazirin-3-yl)phenyl]-4-oxo-2-propan-2-ylbutanoyl]amino]-4-oxo-6-phenyl-N-(1,1,1-trifluoro-2-hydroxy-6-oxoheptan-3-yl)hexanamide
CID 160711942
(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
(2S)-N-[(2S,5R)-6-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)amino]-5-methyl-3,6-dioxo-1-phenylhexan-2-yl]-4-oxo-2-propan-2-yltridecanamide
CID 159437525
(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)-N-[(1S,4R)-5-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)amino]-4-methyl-2,5-dioxo-1-phenylpentyl]-4-oxo-4-(4-phenylphenyl)-2-propan-2-ylbutanamide
CID 162010154
(2R)-2-methyl-N-[(2S)-6-methyl-3-oxo-1-phenylheptan-2-yl]-4-oxopentanamide
CID 165100579
[(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
[[(2R,5S)-5-[[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]amino]-2-methyl-4-oxo-6-phenylhexanoyl]amino]methylboronic acid
CID 153203172
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
3-(3-chlorophenyl)-3-phenyl-N-[(2S,5S)-7,7,7-trifluoro-3,6-dioxo-1-phenyl-5-propan-2-ylheptan-2-yl]propanamide
CID 148575511

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-2-methyl-5-[[(2S)-4-[3-(3-methyldiazirin-3-yl)phenyl]-4-oxo-2-propan-2-ylbutanoyl]amino]-4-oxo-6-phenyl-N-(1,1,1-trifluoro-2-hydroxy-6-oxoheptan-3-yl)hexanamide?
The IUPAC name of (2R,5S)-2-methyl-5-[[(2S)-4-[3-(3-methyldiazirin-3-yl)phenyl]-4-oxo-2-propan-2-ylbutanoyl]amino]-4-oxo-6-phenyl-N-(1,1,1-trifluoro-2-hydroxy-6-oxoheptan-3-yl)hexanamide (CID 160711943) is (2R,5S)-2-methyl-5-[[(2S)-4-[3-(3-methyldiazirin-3-yl)phenyl]-4-oxo-2-propan-2-ylbutanoyl]amino]-4-oxo-6-phenyl-N-(1,1,1-trifluoro-2-hydroxy-6-oxoheptan-3-yl)hexanamide.
What is the SMILES notation for (2R,5S)-2-methyl-5-[[(2S)-4-[3-(3-methyldiazirin-3-yl)phenyl]-4-oxo-2-propan-2-ylbutanoyl]amino]-4-oxo-6-phenyl-N-(1,1,1-trifluoro-2-hydroxy-6-oxoheptan-3-yl)hexanamide?
The canonical SMILES for (2R,5S)-2-methyl-5-[[(2S)-4-[3-(3-methyldiazirin-3-yl)phenyl]-4-oxo-2-propan-2-ylbutanoyl]amino]-4-oxo-6-phenyl-N-(1,1,1-trifluoro-2-hydroxy-6-oxoheptan-3-yl)hexanamide is CC(=O)CCC(NC(=O)[C@H](C)CC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)c1cccc(C2(C)N=N2)c1)C(C)C)C(O)C(F)(F)F.
What is the InChIKey of (2R,5S)-2-methyl-5-[[(2S)-4-[3-(3-methyldiazirin-3-yl)phenyl]-4-oxo-2-propan-2-ylbutanoyl]amino]-4-oxo-6-phenyl-N-(1,1,1-trifluoro-2-hydroxy-6-oxoheptan-3-yl)hexanamide?
The InChIKey is RELZSVMWBOHZSX-VSWXNHOKSA-N. The full InChI is InChI=1S/C35H43F3N4O6/c1-20(2)26(19-29(44)24-12-9-13-25(18-24)34(5)41-42-34)33(48)40-28(17-23-10-7-6-8-11-23)30(45)16-21(3)32(47)39-27(15-14-22(4)43)31(46)35(36,37)38/h6-13,18,20-21,26-28,31,46H,14-17,19H2,1-5H3,(H,39,47)(H,40,48)/t21-,26+,27?,28+,31?/m1/s1.
What are the key properties of (2R,5S)-2-methyl-5-[[(2S)-4-[3-(3-methyldiazirin-3-yl)phenyl]-4-oxo-2-propan-2-ylbutanoyl]amino]-4-oxo-6-phenyl-N-(1,1,1-trifluoro-2-hydroxy-6-oxoheptan-3-yl)hexanamide?
(2R,5S)-2-methyl-5-[[(2S)-4-[3-(3-methyldiazirin-3-yl)phenyl]-4-oxo-2-propan-2-ylbutanoyl]amino]-4-oxo-6-phenyl-N-(1,1,1-trifluoro-2-hydroxy-6-oxoheptan-3-yl)hexanamide has a molecular weight of 672.75 g/mol, XLogP of 5.27, 18 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-2-methyl-5-[[(2S)-4-[3-(3-methyldiazirin-3-yl)phenyl]-4-oxo-2-propan-2-ylbutanoyl]amino]-4-oxo-6-phenyl-N-(1,1,1-trifluoro-2-hydroxy-6-oxoheptan-3-yl)hexanamide is sourced from PubChem (CID 160711943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).