benzyl 2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[(4-acetylsulfanylbenzoyl)amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoate

C56H86N8O11S — CID 102265739

IUPACbenzyl 2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[(4-acetylsulfanylbenzoyl)amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoate
SMILESCC(=O)Sc1ccc(C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C56H86N8O11S/c1-32(2)27-40(57-44(66)38-23-25-39(26-24-38)76-36(9)65)45(67)61-53(10,11)49(71)58-41(28-33(3)4)46(68)62-54(12,13)50(72)59-42(29-34(5)6)47(69)63-55(14,15)51(73)60-43(30-35(7)8)48(70)64-56(16,17)52(74)75-31-37-21-19-18-20-22-37/h18-26,32-35,40-43H,27-31H2,1-17H3,(H,57,66)(H,58,71)(H,59,72)(H,60,73)(H,61,67)(H,62,68)(H,63,69)(H,64,70)/t40-,41-,42-,43-/m0/s1
InChIKeyQUKSCZPXUURSPL-MXGQMUSSSA-N
MW1079.42 g/mol
LogP5.39
Rot. Bonds28

About benzyl 2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[(4-acetylsulfanylbenzoyl)amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoate

benzyl 2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[(4-acetylsulfanylbenzoyl)amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoate (PubChem CID 102265739) has the molecular formula C56H86N8O11S and a molecular weight of 1079.42 g/mol. Its IUPAC name is benzyl 2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[(4-acetylsulfanylbenzoyl)amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoate.

Molecular Properties

Compound Namebenzyl 2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[(4-acetylsulfanylbenzoyl)amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoate
PubChem CID102265739
Molecular FormulaC56H86N8O11S
Molecular Weight1079.42 g/mol
Exact Mass1078.61
IUPAC Namebenzyl 2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[(4-acetylsulfanylbenzoyl)amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoate
SMILESCC(=O)Sc1ccc(C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C56H86N8O11S/c1-32(2)27-40(57-44(66)38-23-25-39(26-24-38)76-36(9)65)45(67)61-53(10,11)49(71)58-41(28-33(3)4)46(68)62-54(12,13)50(72)59-42(29-34(5)6)47(69)63-55(14,15)51(73)60-43(30-35(7)8)48(70)64-56(16,17)52(74)75-31-37-21-19-18-20-22-37/h18-26,32-35,40-43H,27-31H2,1-17H3,(H,57,66)(H,58,71)(H,59,72)(H,60,73)(H,61,67)(H,62,68)(H,63,69)(H,64,70)/t40-,41-,42-,43-/m0/s1
InChIKeyQUKSCZPXUURSPL-MXGQMUSSSA-N
XLogP5.39
TPSA276.17 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds28
Heavy Atoms76
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001079.42
LogP ≤ 55.39
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze benzyl 2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[(4-acetylsulfanylbenzoyl)amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoate with MolForge

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Related Compounds

methyl 2-methyl-2-[[2-methyl-2-[[(2S)-4-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]propanoyl]amino]propanoate
CID 102079912
methyl 2-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[2-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]propanoate
CID 16723454
benzyl (2S)-2-[(4-chlorobenzoyl)amino]-4-methylpentanoate
CID 7351613
benzyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoate
CID 102008398
(2S)-2-[[2-[[(2S,3S)-2-[[4-(aminomethyl)benzoyl]amino]-3-methylpentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoic acid
CID 10115649
benzyl N-[(2R)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3,3-difluoro-2-methyl-1-oxopropan-2-yl]carbamate
CID 102354507
tert-butyl 2-methyl-2-[[(2S)-2-[[(2S)-2-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate
CID 134825774
benzyl N-[(2S)-4-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxopentan-2-yl]carbamate
CID 162739094
benzyl N-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]carbamate
CID 175450786
N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-4-benzylbenzamide
CID 173218917
methyl 2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-2-methylpropanoate
CID 134826624
benzyl (2S)-4-methyl-2-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]carbamoylamino]pentanoate
CID 14842513

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[(4-acetylsulfanylbenzoyl)amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoate?
The IUPAC name of benzyl 2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[(4-acetylsulfanylbenzoyl)amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoate (CID 102265739) is benzyl 2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[(4-acetylsulfanylbenzoyl)amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoate.
What is the SMILES notation for benzyl 2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[(4-acetylsulfanylbenzoyl)amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoate?
The canonical SMILES for benzyl 2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[(4-acetylsulfanylbenzoyl)amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoate is CC(=O)Sc1ccc(C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl 2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[(4-acetylsulfanylbenzoyl)amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoate?
The InChIKey is QUKSCZPXUURSPL-MXGQMUSSSA-N. The full InChI is InChI=1S/C56H86N8O11S/c1-32(2)27-40(57-44(66)38-23-25-39(26-24-38)76-36(9)65)45(67)61-53(10,11)49(71)58-41(28-33(3)4)46(68)62-54(12,13)50(72)59-42(29-34(5)6)47(69)63-55(14,15)51(73)60-43(30-35(7)8)48(70)64-56(16,17)52(74)75-31-37-21-19-18-20-22-37/h18-26,32-35,40-43H,27-31H2,1-17H3,(H,57,66)(H,58,71)(H,59,72)(H,60,73)(H,61,67)(H,62,68)(H,63,69)(H,64,70)/t40-,41-,42-,43-/m0/s1.
What are the key properties of benzyl 2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[(4-acetylsulfanylbenzoyl)amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoate?
benzyl 2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[(4-acetylsulfanylbenzoyl)amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoate has a molecular weight of 1079.42 g/mol, XLogP of 5.39, 28 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[(4-acetylsulfanylbenzoyl)amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoate is sourced from PubChem (CID 102265739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).