(2R,5S)-2-benzyl-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-5-[[(2R)-5-(2-morpholin-4-ylethoxy)-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanamide;bis((2R,5S)-2-benzyl-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-5-[[(2R)-6-morpholin-4-yl-4-oxo-2-(2-phenylethyl)hexanoyl]amino]-4-oxooctanamide);bis((2R,5S)-2-benzyl-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-oxo-5-[[(2R)-4-oxo-2-(2-phenylethyl)-6-piperidin-1-ylhexanoyl]amino]octanamide);(2R,5S)-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]octanamide

C261H369F3N18O41 — CID 159105398

IUPAC(2R,5S)-2-benzyl-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-5-[[(2R)-5-(2-morpholin-4-ylethoxy)-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanamide;bis((2R,5S)-2-benzyl-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-5-[[(2R)-6-morpholin-4-yl-4-oxo-2-(2-phenylethyl)hexanoyl]amino]-4-oxooctanamide);bis((2R,5S)-2-benzyl-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-oxo-5-[[(2R)-4-oxo-2-(2-phenylethyl)-6-piperidin-1-ylhexanoyl]amino]octanamide);(2R,5S)-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]octanamide
SMILESCC(C)C[C@H](NC(=O)C(CCc1ccccc1)CC(=O)CCN1CCCCC1)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1.CC(C)C[C@H](NC(=O)C(CCc1ccccc1)CC(=O)COCCN1CCOCC1)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1.CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)CC(=O)CCN1CCCCC1)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1.CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)CC(=O)CCN1CCOCC1)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1.CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)CC(=O)CCN1CCOCC1)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1.CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)CC(=O)CN1CCOCC1)C(=O)C[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIInChI=1S/C44H63N3O8.2C44H63N3O6.C43H58F3N3O7.2C43H61N3O7/c1-31(2)24-38(40(49)28-36(26-34-14-10-7-11-15-34)43(52)46-39(25-32(3)4)41(50)44(5)30-55-44)45-42(51)35(17-16-33-12-8-6-9-13-33)27-37(48)29-54-23-20-47-18-21-53-22-19-47;2*1-31(2)25-38(45-42(51)35(20-19-33-15-9-6-10-16-33)28-37(48)21-24-47-22-13-8-14-23-47)40(49)29-36(27-34-17-11-7-12-18-34)43(52)46-39(26-32(3)4)41(50)44(5)30-53-44;1-28(2)21-36(47-40(53)32(14-11-30-9-7-6-8-10-30)24-35(50)26-49-17-19-55-20-18-49)38(51)25-33(23-31-12-15-34(16-13-31)43(44,45)46)41(54)48-37(22-29(3)4)39(52)42(5)27-56-42;2*1-30(2)24-37(44-41(50)34(17-16-32-12-8-6-9-13-32)27-36(47)18-19-46-20-22-52-23-21-46)39(48)28-35(26-33-14-10-7-11-15-33)42(51)45-38(25-31(3)4)40(49)43(5)29-53-43/h6-15,31-32,35-36,38-39H,16-30H2,1-5H3,(H,45,51)(H,46,52);2*6-7,9-12,15-18,31-32,35-36,38-39H,8,13-14,19-30H2,1-5H3,(H,45,51)(H,46,52);6-10,12-13,15-16,28-29,32-33,36-37H,11,14,17-27H2,1-5H3,(H,47,53)(H,48,54);2*6-15,30-31,34-35,37-38H,16-29H2,1-5H3,(H,44,50)(H,45,51)/t2*35?,36-,38+,39+,44-;35-,36-,38+,39+,44-;32-,33-,36+,37+,42-;2*34-,35-,37+,38+,43-/m111111/s1
InChIKeyKDUWNYNXZLFUJL-JJYKUNGXSA-N
MW4471.90 g/mol
LogP33.49
Rot. Bonds139

About (2R,5S)-2-benzyl-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-5-[[(2R)-5-(2-morpholin-4-ylethoxy)-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanamide;bis((2R,5S)-2-benzyl-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-5-[[(2R)-6-morpholin-4-yl-4-oxo-2-(2-phenylethyl)hexanoyl]amino]-4-oxooctanamide);bis((2R,5S)-2-benzyl-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-oxo-5-[[(2R)-4-oxo-2-(2-phenylethyl)-6-piperidin-1-ylhexanoyl]amino]octanamide);(2R,5S)-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]octanamide

(2R,5S)-2-benzyl-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-5-[[(2R)-5-(2-morpholin-4-ylethoxy)-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanamide;bis((2R,5S)-2-benzyl-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-5-[[(2R)-6-morpholin-4-yl-4-oxo-2-(2-phenylethyl)hexanoyl]amino]-4-oxooctanamide);bis((2R,5S)-2-benzyl-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-oxo-5-[[(2R)-4-oxo-2-(2-phenylethyl)-6-piperidin-1-ylhexanoyl]amino]octanamide);(2R,5S)-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]octanamide (PubChem CID 159105398) has the molecular formula C261H369F3N18O41 and a molecular weight of 4471.90 g/mol. Its IUPAC name is (2R,5S)-2-benzyl-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-5-[[(2R)-5-(2-morpholin-4-ylethoxy)-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanamide;bis((2R,5S)-2-benzyl-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-5-[[(2R)-6-morpholin-4-yl-4-oxo-2-(2-phenylethyl)hexanoyl]amino]-4-oxooctanamide);bis((2R,5S)-2-benzyl-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-oxo-5-[[(2R)-4-oxo-2-(2-phenylethyl)-6-piperidin-1-ylhexanoyl]amino]octanamide);(2R,5S)-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]octanamide.

Molecular Properties

Compound Name(2R,5S)-2-benzyl-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-5-[[(2R)-5-(2-morpholin-4-ylethoxy)-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanamide;bis((2R,5S)-2-benzyl-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-5-[[(2R)-6-morpholin-4-yl-4-oxo-2-(2-phenylethyl)hexanoyl]amino]-4-oxooctanamide);bis((2R,5S)-2-benzyl-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-oxo-5-[[(2R)-4-oxo-2-(2-phenylethyl)-6-piperidin-1-ylhexanoyl]amino]octanamide);(2R,5S)-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]octanamide
PubChem CID159105398
Molecular FormulaC261H369F3N18O41
Molecular Weight4471.90 g/mol
Exact Mass4468.73
IUPAC Name(2R,5S)-2-benzyl-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-5-[[(2R)-5-(2-morpholin-4-ylethoxy)-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanamide;bis((2R,5S)-2-benzyl-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-5-[[(2R)-6-morpholin-4-yl-4-oxo-2-(2-phenylethyl)hexanoyl]amino]-4-oxooctanamide);bis((2R,5S)-2-benzyl-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-oxo-5-[[(2R)-4-oxo-2-(2-phenylethyl)-6-piperidin-1-ylhexanoyl]amino]octanamide);(2R,5S)-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]octanamide
SMILESCC(C)C[C@H](NC(=O)C(CCc1ccccc1)CC(=O)CCN1CCCCC1)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1.CC(C)C[C@H](NC(=O)C(CCc1ccccc1)CC(=O)COCCN1CCOCC1)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1.CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)CC(=O)CCN1CCCCC1)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1.CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)CC(=O)CCN1CCOCC1)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1.CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)CC(=O)CCN1CCOCC1)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1.CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)CC(=O)CN1CCOCC1)C(=O)C[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIInChI=1S/C44H63N3O8.2C44H63N3O6.C43H58F3N3O7.2C43H61N3O7/c1-31(2)24-38(40(49)28-36(26-34-14-10-7-11-15-34)43(52)46-39(25-32(3)4)41(50)44(5)30-55-44)45-42(51)35(17-16-33-12-8-6-9-13-33)27-37(48)29-54-23-20-47-18-21-53-22-19-47;2*1-31(2)25-38(45-42(51)35(20-19-33-15-9-6-10-16-33)28-37(48)21-24-47-22-13-8-14-23-47)40(49)29-36(27-34-17-11-7-12-18-34)43(52)46-39(26-32(3)4)41(50)44(5)30-53-44;1-28(2)21-36(47-40(53)32(14-11-30-9-7-6-8-10-30)24-35(50)26-49-17-19-55-20-18-49)38(51)25-33(23-31-12-15-34(16-13-31)43(44,45)46)41(54)48-37(22-29(3)4)39(52)42(5)27-56-42;2*1-30(2)24-37(44-41(50)34(17-16-32-12-8-6-9-13-32)27-36(47)18-19-46-20-22-52-23-21-46)39(48)28-35(26-33-14-10-7-11-15-33)42(51)45-38(25-31(3)4)40(49)43(5)29-53-43/h6-15,31-32,35-36,38-39H,16-30H2,1-5H3,(H,45,51)(H,46,52);2*6-7,9-12,15-18,31-32,35-36,38-39H,8,13-14,19-30H2,1-5H3,(H,45,51)(H,46,52);6-10,12-13,15-16,28-29,32-33,36-37H,11,14,17-27H2,1-5H3,(H,47,53)(H,48,54);2*6-15,30-31,34-35,37-38H,16-29H2,1-5H3,(H,44,50)(H,45,51)/t2*35?,36-,38+,39+,44-;35-,36-,38+,39+,44-;32-,33-,36+,37+,42-;2*34-,35-,37+,38+,43-/m111111/s1
InChIKeyKDUWNYNXZLFUJL-JJYKUNGXSA-N
XLogP33.49
TPSA797.23 Ų
H-Bond Donors12
H-Bond Acceptors47
Rotatable Bonds139
Heavy Atoms323
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004471.90
LogP ≤ 533.49
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1047

Analyze (2R,5S)-2-benzyl-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-5-[[(2R)-5-(2-morpholin-4-ylethoxy)-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanamide;bis((2R,5S)-2-benzyl-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-5-[[(2R)-6-morpholin-4-yl-4-oxo-2-(2-phenylethyl)hexanoyl]amino]-4-oxooctanamide);bis((2R,5S)-2-benzyl-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-oxo-5-[[(2R)-4-oxo-2-(2-phenylethyl)-6-piperidin-1-ylhexanoyl]amino]octanamide);(2R,5S)-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]octanamide with MolForge

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Launch Full Analysis

Related Compounds

(2R,5S)-2-benzyl-7-methyl-N-[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-5-[[(2R)-6-(4-methylpiperazin-1-yl)-4-oxo-2-(2-phenylethyl)hexanoyl]amino]-4-oxooctanamide;(2R,5S)-7-methyl-N-[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]octanamide
CID 159144973
N-[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]-9-morpholin-4-yl-4-oxo-2-(2-phenylethyl)nonanamide
CID 158353688
(2R,5S)-2-benzyl-7-methyl-N-[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-5-[[(2R)-5-(2-morpholin-4-ylethoxy)-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanamide
CID 157212185
(2R,5S)-2-benzyl-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxooctanamide
CID 148824348
(2R,5S)-2-benzyl-7-methyl-5-[[(2S)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoic acid
CID 159333568
(5S)-2-benzyl-7-methyl-N-[4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-5-[[(2R)-8-morpholin-4-yl-4-oxo-2-(2-phenylethyl)octanoyl]amino]-4-oxooctanamide
CID 158683204
(2R)-2-benzyl-7-methyl-N-[4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-5-[[(2R)-7-morpholin-4-yl-4-oxo-2-(2-phenylethyl)heptanoyl]amino]-4-oxooctanamide
CID 158533901
(2S)-2-amino-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-3-phenylpropanamide;bis((2S)-4-methyl-2-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]pentanoic acid);bis(yttrium);hydrate
CID 158664312
(2S)-4-methyl-N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[[2-(2-morpholin-4-ylethoxy)acetyl]amino]-4-phenylbutanoyl]amino]pentanamide
CID 24876615
(2S)-4-methyl-N-[(2S)-1-[[(2S)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[[2-(2-morpholin-4-ylethoxy)acetyl]amino]-4-phenylbutanoyl]amino]pentanamide
CID 86293691
(2R)-N-[(4S)-7-benzyl-2-methyl-8-[[4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]-4-oxo-2-(2-phenylethyl)-9-piperidin-1-ylnonanamide
CID 158533898
(2R)-N-[(7R)-7-benzyl-2-methyl-8-[[4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]-4-oxo-2-(2-phenylethyl)-9-piperidin-1-ylnonanamide
CID 158533904

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-2-benzyl-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-5-[[(2R)-5-(2-morpholin-4-ylethoxy)-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanamide;bis((2R,5S)-2-benzyl-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-5-[[(2R)-6-morpholin-4-yl-4-oxo-2-(2-phenylethyl)hexanoyl]amino]-4-oxooctanamide);bis((2R,5S)-2-benzyl-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-oxo-5-[[(2R)-4-oxo-2-(2-phenylethyl)-6-piperidin-1-ylhexanoyl]amino]octanamide);(2R,5S)-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]octanamide?
The IUPAC name of (2R,5S)-2-benzyl-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-5-[[(2R)-5-(2-morpholin-4-ylethoxy)-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanamide;bis((2R,5S)-2-benzyl-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-5-[[(2R)-6-morpholin-4-yl-4-oxo-2-(2-phenylethyl)hexanoyl]amino]-4-oxooctanamide);bis((2R,5S)-2-benzyl-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-oxo-5-[[(2R)-4-oxo-2-(2-phenylethyl)-6-piperidin-1-ylhexanoyl]amino]octanamide);(2R,5S)-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]octanamide (CID 159105398) is (2R,5S)-2-benzyl-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-5-[[(2R)-5-(2-morpholin-4-ylethoxy)-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanamide;bis((2R,5S)-2-benzyl-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-5-[[(2R)-6-morpholin-4-yl-4-oxo-2-(2-phenylethyl)hexanoyl]amino]-4-oxooctanamide);bis((2R,5S)-2-benzyl-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-oxo-5-[[(2R)-4-oxo-2-(2-phenylethyl)-6-piperidin-1-ylhexanoyl]amino]octanamide);(2R,5S)-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]octanamide.
What is the SMILES notation for (2R,5S)-2-benzyl-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-5-[[(2R)-5-(2-morpholin-4-ylethoxy)-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanamide;bis((2R,5S)-2-benzyl-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-5-[[(2R)-6-morpholin-4-yl-4-oxo-2-(2-phenylethyl)hexanoyl]amino]-4-oxooctanamide);bis((2R,5S)-2-benzyl-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-oxo-5-[[(2R)-4-oxo-2-(2-phenylethyl)-6-piperidin-1-ylhexanoyl]amino]octanamide);(2R,5S)-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]octanamide?
The canonical SMILES for (2R,5S)-2-benzyl-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-5-[[(2R)-5-(2-morpholin-4-ylethoxy)-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanamide;bis((2R,5S)-2-benzyl-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-5-[[(2R)-6-morpholin-4-yl-4-oxo-2-(2-phenylethyl)hexanoyl]amino]-4-oxooctanamide);bis((2R,5S)-2-benzyl-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-oxo-5-[[(2R)-4-oxo-2-(2-phenylethyl)-6-piperidin-1-ylhexanoyl]amino]octanamide);(2R,5S)-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]octanamide is CC(C)C[C@H](NC(=O)C(CCc1ccccc1)CC(=O)CCN1CCCCC1)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1.CC(C)C[C@H](NC(=O)C(CCc1ccccc1)CC(=O)COCCN1CCOCC1)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1.CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)CC(=O)CCN1CCCCC1)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1.CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)CC(=O)CCN1CCOCC1)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1.CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)CC(=O)CCN1CCOCC1)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1.CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)CC(=O)CN1CCOCC1)C(=O)C[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1.
What is the InChIKey of (2R,5S)-2-benzyl-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-5-[[(2R)-5-(2-morpholin-4-ylethoxy)-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanamide;bis((2R,5S)-2-benzyl-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-5-[[(2R)-6-morpholin-4-yl-4-oxo-2-(2-phenylethyl)hexanoyl]amino]-4-oxooctanamide);bis((2R,5S)-2-benzyl-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-oxo-5-[[(2R)-4-oxo-2-(2-phenylethyl)-6-piperidin-1-ylhexanoyl]amino]octanamide);(2R,5S)-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]octanamide?
The InChIKey is KDUWNYNXZLFUJL-JJYKUNGXSA-N. The full InChI is InChI=1S/C44H63N3O8.2C44H63N3O6.C43H58F3N3O7.2C43H61N3O7/c1-31(2)24-38(40(49)28-36(26-34-14-10-7-11-15-34)43(52)46-39(25-32(3)4)41(50)44(5)30-55-44)45-42(51)35(17-16-33-12-8-6-9-13-33)27-37(48)29-54-23-20-47-18-21-53-22-19-47;2*1-31(2)25-38(45-42(51)35(20-19-33-15-9-6-10-16-33)28-37(48)21-24-47-22-13-8-14-23-47)40(49)29-36(27-34-17-11-7-12-18-34)43(52)46-39(26-32(3)4)41(50)44(5)30-53-44;1-28(2)21-36(47-40(53)32(14-11-30-9-7-6-8-10-30)24-35(50)26-49-17-19-55-20-18-49)38(51)25-33(23-31-12-15-34(16-13-31)43(44,45)46)41(54)48-37(22-29(3)4)39(52)42(5)27-56-42;2*1-30(2)24-37(44-41(50)34(17-16-32-12-8-6-9-13-32)27-36(47)18-19-46-20-22-52-23-21-46)39(48)28-35(26-33-14-10-7-11-15-33)42(51)45-38(25-31(3)4)40(49)43(5)29-53-43/h6-15,31-32,35-36,38-39H,16-30H2,1-5H3,(H,45,51)(H,46,52);2*6-7,9-12,15-18,31-32,35-36,38-39H,8,13-14,19-30H2,1-5H3,(H,45,51)(H,46,52);6-10,12-13,15-16,28-29,32-33,36-37H,11,14,17-27H2,1-5H3,(H,47,53)(H,48,54);2*6-15,30-31,34-35,37-38H,16-29H2,1-5H3,(H,44,50)(H,45,51)/t2*35?,36-,38+,39+,44-;35-,36-,38+,39+,44-;32-,33-,36+,37+,42-;2*34-,35-,37+,38+,43-/m111111/s1.
What are the key properties of (2R,5S)-2-benzyl-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-5-[[(2R)-5-(2-morpholin-4-ylethoxy)-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanamide;bis((2R,5S)-2-benzyl-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-5-[[(2R)-6-morpholin-4-yl-4-oxo-2-(2-phenylethyl)hexanoyl]amino]-4-oxooctanamide);bis((2R,5S)-2-benzyl-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-oxo-5-[[(2R)-4-oxo-2-(2-phenylethyl)-6-piperidin-1-ylhexanoyl]amino]octanamide);(2R,5S)-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]octanamide?
(2R,5S)-2-benzyl-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-5-[[(2R)-5-(2-morpholin-4-ylethoxy)-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanamide;bis((2R,5S)-2-benzyl-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-5-[[(2R)-6-morpholin-4-yl-4-oxo-2-(2-phenylethyl)hexanoyl]amino]-4-oxooctanamide);bis((2R,5S)-2-benzyl-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-oxo-5-[[(2R)-4-oxo-2-(2-phenylethyl)-6-piperidin-1-ylhexanoyl]amino]octanamide);(2R,5S)-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]octanamide has a molecular weight of 4471.90 g/mol, XLogP of 33.49, 139 rotatable bonds, 12 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-2-benzyl-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-5-[[(2R)-5-(2-morpholin-4-ylethoxy)-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanamide;bis((2R,5S)-2-benzyl-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-5-[[(2R)-6-morpholin-4-yl-4-oxo-2-(2-phenylethyl)hexanoyl]amino]-4-oxooctanamide);bis((2R,5S)-2-benzyl-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-oxo-5-[[(2R)-4-oxo-2-(2-phenylethyl)-6-piperidin-1-ylhexanoyl]amino]octanamide);(2R,5S)-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]octanamide is sourced from PubChem (CID 159105398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).