tert-butyl (4S)-5-[[(2S)-1-[[(2S)-1,5-bis[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-4-[[4-[2-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]sulfanylmethyl]-3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]sulfonylpropanoyl]benzoyl]amino]-5-oxopentanoate

C70H123N5O16S2 — CID 131999079

IUPACtert-butyl (4S)-5-[[(2S)-1-[[(2S)-1,5-bis[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-4-[[4-[2-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]sulfanylmethyl]-3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]sulfonylpropanoyl]benzoyl]amino]-5-oxopentanoate
SMILESCC(C)(CCOC(C)(C)C)NC(=O)CC[C@H](NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c1ccc(C(=O)C(CSC(C)(C)CCOC(C)(C)C)CS(=O)(=O)C(C)(C)CCOC(C)(C)C)cc1)C(=O)NC(C)(C)CCOC(C)(C)C
InChIInChI=1S/C70H123N5O16S2/c1-61(2,3)86-41-37-67(19,20)74-53(76)34-31-52(60(83)75-68(21,22)38-42-87-62(4,5)6)73-59(82)51(33-36-55(78)91-66(16,17)18)72-58(81)50(32-35-54(77)90-65(13,14)15)71-57(80)48-29-27-47(28-30-48)56(79)49(45-92-69(23,24)39-43-88-63(7,8)9)46-93(84,85)70(25,26)40-44-89-64(10,11)12/h27-30,49-52H,31-46H2,1-26H3,(H,71,80)(H,72,81)(H,73,82)(H,74,76)(H,75,83)/t49?,50-,51-,52-/m0/s1
InChIKeyDTITZHJTUDFENY-UIGSGOMUSA-N
MW1354.91 g/mol
LogP10.89
Rot. Bonds38

About tert-butyl (4S)-5-[[(2S)-1-[[(2S)-1,5-bis[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-4-[[4-[2-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]sulfanylmethyl]-3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]sulfonylpropanoyl]benzoyl]amino]-5-oxopentanoate

tert-butyl (4S)-5-[[(2S)-1-[[(2S)-1,5-bis[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-4-[[4-[2-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]sulfanylmethyl]-3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]sulfonylpropanoyl]benzoyl]amino]-5-oxopentanoate (PubChem CID 131999079) has the molecular formula C70H123N5O16S2 and a molecular weight of 1354.91 g/mol. Its IUPAC name is tert-butyl (4S)-5-[[(2S)-1-[[(2S)-1,5-bis[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-4-[[4-[2-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]sulfanylmethyl]-3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]sulfonylpropanoyl]benzoyl]amino]-5-oxopentanoate.

Molecular Properties

Compound Nametert-butyl (4S)-5-[[(2S)-1-[[(2S)-1,5-bis[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-4-[[4-[2-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]sulfanylmethyl]-3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]sulfonylpropanoyl]benzoyl]amino]-5-oxopentanoate
PubChem CID131999079
Molecular FormulaC70H123N5O16S2
Molecular Weight1354.91 g/mol
Exact Mass1353.84
IUPAC Nametert-butyl (4S)-5-[[(2S)-1-[[(2S)-1,5-bis[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-4-[[4-[2-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]sulfanylmethyl]-3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]sulfonylpropanoyl]benzoyl]amino]-5-oxopentanoate
SMILESCC(C)(CCOC(C)(C)C)NC(=O)CC[C@H](NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c1ccc(C(=O)C(CSC(C)(C)CCOC(C)(C)C)CS(=O)(=O)C(C)(C)CCOC(C)(C)C)cc1)C(=O)NC(C)(C)CCOC(C)(C)C
InChIInChI=1S/C70H123N5O16S2/c1-61(2,3)86-41-37-67(19,20)74-53(76)34-31-52(60(83)75-68(21,22)38-42-87-62(4,5)6)73-59(82)51(33-36-55(78)91-66(16,17)18)72-58(81)50(32-35-54(77)90-65(13,14)15)71-57(80)48-29-27-47(28-30-48)56(79)49(45-92-69(23,24)39-43-88-63(7,8)9)46-93(84,85)70(25,26)40-44-89-64(10,11)12/h27-30,49-52H,31-46H2,1-26H3,(H,71,80)(H,72,81)(H,73,82)(H,74,76)(H,75,83)/t49?,50-,51-,52-/m0/s1
InChIKeyDTITZHJTUDFENY-UIGSGOMUSA-N
XLogP10.89
TPSA286.23 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds38
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001354.91
LogP ≤ 510.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Analyze tert-butyl (4S)-5-[[(2S)-1-[[(2S)-1,5-bis[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-4-[[4-[2-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]sulfanylmethyl]-3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]sulfonylpropanoyl]benzoyl]amino]-5-oxopentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-5-[[(2S)-1-[[(2S)-1,5-bis[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-4-[[4-[2-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]sulfanylmethyl]-3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]sulfonylpropanoyl]benzoyl]amino]-5-oxopentanoate?
The IUPAC name of tert-butyl (4S)-5-[[(2S)-1-[[(2S)-1,5-bis[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-4-[[4-[2-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]sulfanylmethyl]-3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]sulfonylpropanoyl]benzoyl]amino]-5-oxopentanoate (CID 131999079) is tert-butyl (4S)-5-[[(2S)-1-[[(2S)-1,5-bis[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-4-[[4-[2-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]sulfanylmethyl]-3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]sulfonylpropanoyl]benzoyl]amino]-5-oxopentanoate.
What is the SMILES notation for tert-butyl (4S)-5-[[(2S)-1-[[(2S)-1,5-bis[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-4-[[4-[2-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]sulfanylmethyl]-3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]sulfonylpropanoyl]benzoyl]amino]-5-oxopentanoate?
The canonical SMILES for tert-butyl (4S)-5-[[(2S)-1-[[(2S)-1,5-bis[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-4-[[4-[2-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]sulfanylmethyl]-3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]sulfonylpropanoyl]benzoyl]amino]-5-oxopentanoate is CC(C)(CCOC(C)(C)C)NC(=O)CC[C@H](NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c1ccc(C(=O)C(CSC(C)(C)CCOC(C)(C)C)CS(=O)(=O)C(C)(C)CCOC(C)(C)C)cc1)C(=O)NC(C)(C)CCOC(C)(C)C.
What is the InChIKey of tert-butyl (4S)-5-[[(2S)-1-[[(2S)-1,5-bis[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-4-[[4-[2-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]sulfanylmethyl]-3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]sulfonylpropanoyl]benzoyl]amino]-5-oxopentanoate?
The InChIKey is DTITZHJTUDFENY-UIGSGOMUSA-N. The full InChI is InChI=1S/C70H123N5O16S2/c1-61(2,3)86-41-37-67(19,20)74-53(76)34-31-52(60(83)75-68(21,22)38-42-87-62(4,5)6)73-59(82)51(33-36-55(78)91-66(16,17)18)72-58(81)50(32-35-54(77)90-65(13,14)15)71-57(80)48-29-27-47(28-30-48)56(79)49(45-92-69(23,24)39-43-88-63(7,8)9)46-93(84,85)70(25,26)40-44-89-64(10,11)12/h27-30,49-52H,31-46H2,1-26H3,(H,71,80)(H,72,81)(H,73,82)(H,74,76)(H,75,83)/t49?,50-,51-,52-/m0/s1.
What are the key properties of tert-butyl (4S)-5-[[(2S)-1-[[(2S)-1,5-bis[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-4-[[4-[2-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]sulfanylmethyl]-3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]sulfonylpropanoyl]benzoyl]amino]-5-oxopentanoate?
tert-butyl (4S)-5-[[(2S)-1-[[(2S)-1,5-bis[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-4-[[4-[2-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]sulfanylmethyl]-3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]sulfonylpropanoyl]benzoyl]amino]-5-oxopentanoate has a molecular weight of 1354.91 g/mol, XLogP of 10.89, 38 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-5-[[(2S)-1-[[(2S)-1,5-bis[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-4-[[4-[2-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]sulfanylmethyl]-3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]sulfonylpropanoyl]benzoyl]amino]-5-oxopentanoate is sourced from PubChem (CID 131999079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).