N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-[methyl(methylsulfonyl)amino]-5-pentan-3-yloxybenzamide

C33H43FN4O5S — CID 58738017

IUPACN-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-[methyl(methylsulfonyl)amino]-5-pentan-3-yloxybenzamide
SMILESCCC(CC)Oc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](N)C[C@@H](C)C(=O)Nc2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1
InChIInChI=1S/C33H43FN4O5S/c1-6-28(7-2)43-29-20-24(19-27(21-29)38(4)44(5,41)42)33(40)37-31(18-23-11-9-8-10-12-23)30(35)17-22(3)32(39)36-26-15-13-25(34)14-16-26/h8-16,19-22,28,30-31H,6-7,17-18,35H2,1-5H3,(H,36,39)(H,37,40)/t22-,30+,31+/m1/s1
InChIKeyMSNKQFAVLXZTGC-OJXBSAKDSA-N
MW626.80 g/mol
LogP5.12
Rot. Bonds15

About N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-[methyl(methylsulfonyl)amino]-5-pentan-3-yloxybenzamide

N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-[methyl(methylsulfonyl)amino]-5-pentan-3-yloxybenzamide (PubChem CID 58738017) has the molecular formula C33H43FN4O5S and a molecular weight of 626.80 g/mol. Its IUPAC name is N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-[methyl(methylsulfonyl)amino]-5-pentan-3-yloxybenzamide.

Molecular Properties

Compound NameN-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-[methyl(methylsulfonyl)amino]-5-pentan-3-yloxybenzamide
PubChem CID58738017
Molecular FormulaC33H43FN4O5S
Molecular Weight626.80 g/mol
Exact Mass626.29
IUPAC NameN-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-[methyl(methylsulfonyl)amino]-5-pentan-3-yloxybenzamide
SMILESCCC(CC)Oc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](N)C[C@@H](C)C(=O)Nc2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1
InChIInChI=1S/C33H43FN4O5S/c1-6-28(7-2)43-29-20-24(19-27(21-29)38(4)44(5,41)42)33(40)37-31(18-23-11-9-8-10-12-23)30(35)17-22(3)32(39)36-26-15-13-25(34)14-16-26/h8-16,19-22,28,30-31H,6-7,17-18,35H2,1-5H3,(H,36,39)(H,37,40)/t22-,30+,31+/m1/s1
InChIKeyMSNKQFAVLXZTGC-OJXBSAKDSA-N
XLogP5.12
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.80
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-(methylamino)-5-pentan-3-yloxybenzamide
CID 142843867
N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-methoxy-5-pentan-3-yloxybenzamide
CID 58737832
N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-ethoxy-5-propan-2-yloxybenzamide
CID 58738127
N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-propan-2-yloxybenzamide
CID 58738131
1-N-[(2S,3S,5S)-3-amino-5-[(4-fluorophenyl)carbamoyl]-6-methyl-1-phenylheptan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 58714827
N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-methoxy-5-[(2R)-2-(2-methylpropyl)pyrrolidine-1-carbonyl]benzamide
CID 58737812
N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-methoxy-5-[(2R)-2-(propan-2-yloxymethyl)pyrrolidine-1-carbonyl]benzamide
CID 58737931
3-[[(2R)-2-amino-3-phenylpropoxy]methyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide
CID 46881613
1-N-[3-amino-6-(4-fluoroanilino)-5-(hydroxymethyl)-6-oxo-1-phenylhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 21062157
(2-amino-3-phenylpropyl) 3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-[methyl(methylsulfonyl)amino]benzoate
CID 11466674
N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-2-[(2S)-2-ethylpyrrolidine-1-carbonyl]pyridine-4-carboxamide
CID 58738099
N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-[(2S)-2-butylpyrrolidine-1-carbonyl]benzamide
CID 58737923

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-[methyl(methylsulfonyl)amino]-5-pentan-3-yloxybenzamide?
The IUPAC name of N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-[methyl(methylsulfonyl)amino]-5-pentan-3-yloxybenzamide (CID 58738017) is N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-[methyl(methylsulfonyl)amino]-5-pentan-3-yloxybenzamide.
What is the SMILES notation for N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-[methyl(methylsulfonyl)amino]-5-pentan-3-yloxybenzamide?
The canonical SMILES for N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-[methyl(methylsulfonyl)amino]-5-pentan-3-yloxybenzamide is CCC(CC)Oc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](N)C[C@@H](C)C(=O)Nc2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1.
What is the InChIKey of N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-[methyl(methylsulfonyl)amino]-5-pentan-3-yloxybenzamide?
The InChIKey is MSNKQFAVLXZTGC-OJXBSAKDSA-N. The full InChI is InChI=1S/C33H43FN4O5S/c1-6-28(7-2)43-29-20-24(19-27(21-29)38(4)44(5,41)42)33(40)37-31(18-23-11-9-8-10-12-23)30(35)17-22(3)32(39)36-26-15-13-25(34)14-16-26/h8-16,19-22,28,30-31H,6-7,17-18,35H2,1-5H3,(H,36,39)(H,37,40)/t22-,30+,31+/m1/s1.
What are the key properties of N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-[methyl(methylsulfonyl)amino]-5-pentan-3-yloxybenzamide?
N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-[methyl(methylsulfonyl)amino]-5-pentan-3-yloxybenzamide has a molecular weight of 626.80 g/mol, XLogP of 5.12, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-[methyl(methylsulfonyl)amino]-5-pentan-3-yloxybenzamide is sourced from PubChem (CID 58738017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).