methyl (4S)-4-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[2-(cyclopenta-1,2,4-triene-1-carbonyl)hydrazinyl]propanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]-5-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[(2S)-1-[[1-[6-(dithiolan-3-yl)hexylamino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-methoxy-1,5-dioxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate

C86H141N21O24S2 — CID 177482162

IUPACmethyl (4S)-4-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[2-(cyclopenta-1,2,4-triene-1-carbonyl)hydrazinyl]propanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]-5-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[(2S)-1-[[1-[6-(dithiolan-3-yl)hexylamino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-methoxy-1,5-dioxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate
SMILESCOC(=O)CC[C@H](NC(=O)C(C)(C)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](C)NC(=O)[C@H](C)NNC(=O)C1=C=CC=C1)C(=O)N[C@@H](C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(=O)OC)C(=O)N[C@@H](C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)NC(C)(C)C(=O)NCCCCCCC1CCSS1
InChIInChI=1S/C86H141N21O24S2/c1-44(88-59(110)52(9)106-107-68(119)53-34-31-32-35-53)60(111)99-80(12,13)72(123)94-50(7)66(117)104-85(22,23)77(128)96-56(38-40-58(109)131-27)70(121)90-46(3)62(113)101-82(16,17)74(125)92-48(5)64(115)102-83(18,19)75(126)93-49(6)65(116)103-84(20,21)76(127)95-51(8)67(118)105-86(24,25)78(129)97-55(37-39-57(108)130-26)69(120)89-45(2)61(112)100-81(14,15)73(124)91-47(4)63(114)98-79(10,11)71(122)87-42-33-29-28-30-36-54-41-43-132-133-54/h31-32,34,44-52,54-56,106H,28-30,33,36-43H2,1-27H3,(H,87,122)(H,88,110)(H,89,120)(H,90,121)(H,91,124)(H,92,125)(H,93,126)(H,94,123)(H,95,127)(H,96,128)(H,97,129)(H,98,114)(H,99,111)(H,100,112)(H,101,113)(H,102,115)(H,103,116)(H,104,117)(H,105,118)(H,107,119)/t44-,45-,46-,47-,48-,49-,50-,51-,52-,54?,55-,56-/m0/s1
InChIKeyDKORHHSEPXLBKT-ALBXTHGGSA-N
MW1917.33 g/mol
LogP-3.06
Rot. Bonds53

About methyl (4S)-4-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[2-(cyclopenta-1,2,4-triene-1-carbonyl)hydrazinyl]propanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]-5-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[(2S)-1-[[1-[6-(dithiolan-3-yl)hexylamino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-methoxy-1,5-dioxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate

methyl (4S)-4-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[2-(cyclopenta-1,2,4-triene-1-carbonyl)hydrazinyl]propanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]-5-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[(2S)-1-[[1-[6-(dithiolan-3-yl)hexylamino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-methoxy-1,5-dioxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate (PubChem CID 177482162) has the molecular formula C86H141N21O24S2 and a molecular weight of 1917.33 g/mol. Its IUPAC name is methyl (4S)-4-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[2-(cyclopenta-1,2,4-triene-1-carbonyl)hydrazinyl]propanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]-5-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[(2S)-1-[[1-[6-(dithiolan-3-yl)hexylamino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-methoxy-1,5-dioxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate.

Molecular Properties

Compound Namemethyl (4S)-4-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[2-(cyclopenta-1,2,4-triene-1-carbonyl)hydrazinyl]propanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]-5-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[(2S)-1-[[1-[6-(dithiolan-3-yl)hexylamino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-methoxy-1,5-dioxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate
PubChem CID177482162
Molecular FormulaC86H141N21O24S2
Molecular Weight1917.33 g/mol
Exact Mass1915.99
IUPAC Namemethyl (4S)-4-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[2-(cyclopenta-1,2,4-triene-1-carbonyl)hydrazinyl]propanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]-5-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[(2S)-1-[[1-[6-(dithiolan-3-yl)hexylamino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-methoxy-1,5-dioxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate
SMILESCOC(=O)CC[C@H](NC(=O)C(C)(C)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](C)NC(=O)[C@H](C)NNC(=O)C1=C=CC=C1)C(=O)N[C@@H](C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(=O)OC)C(=O)N[C@@H](C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)NC(C)(C)C(=O)NCCCCCCC1CCSS1
InChIInChI=1S/C86H141N21O24S2/c1-44(88-59(110)52(9)106-107-68(119)53-34-31-32-35-53)60(111)99-80(12,13)72(123)94-50(7)66(117)104-85(22,23)77(128)96-56(38-40-58(109)131-27)70(121)90-46(3)62(113)101-82(16,17)74(125)92-48(5)64(115)102-83(18,19)75(126)93-49(6)65(116)103-84(20,21)76(127)95-51(8)67(118)105-86(24,25)78(129)97-55(37-39-57(108)130-26)69(120)89-45(2)61(112)100-81(14,15)73(124)91-47(4)63(114)98-79(10,11)71(122)87-42-33-29-28-30-36-54-41-43-132-133-54/h31-32,34,44-52,54-56,106H,28-30,33,36-43H2,1-27H3,(H,87,122)(H,88,110)(H,89,120)(H,90,121)(H,91,124)(H,92,125)(H,93,126)(H,94,123)(H,95,127)(H,96,128)(H,97,129)(H,98,114)(H,99,111)(H,100,112)(H,101,113)(H,102,115)(H,103,116)(H,104,117)(H,105,118)(H,107,119)/t44-,45-,46-,47-,48-,49-,50-,51-,52-,54?,55-,56-/m0/s1
InChIKeyDKORHHSEPXLBKT-ALBXTHGGSA-N
XLogP-3.06
TPSA646.63 Ų
H-Bond Donors21
H-Bond Acceptors27
Rotatable Bonds53
Heavy Atoms133
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001917.33
LogP ≤ 5-3.06
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl (4S)-4-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[2-(cyclopenta-1,2,4-triene-1-carbonyl)hydrazinyl]propanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]-5-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[(2S)-1-[[1-[6-(dithiolan-3-yl)hexylamino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-methoxy-1,5-dioxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[2-(cyclopenta-1,2,4-triene-1-carbonyl)hydrazinyl]propanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]-5-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[(2S)-1-[[1-[6-(dithiolan-3-yl)hexylamino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-methoxy-1,5-dioxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate?
The IUPAC name of methyl (4S)-4-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[2-(cyclopenta-1,2,4-triene-1-carbonyl)hydrazinyl]propanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]-5-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[(2S)-1-[[1-[6-(dithiolan-3-yl)hexylamino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-methoxy-1,5-dioxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate (CID 177482162) is methyl (4S)-4-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[2-(cyclopenta-1,2,4-triene-1-carbonyl)hydrazinyl]propanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]-5-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[(2S)-1-[[1-[6-(dithiolan-3-yl)hexylamino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-methoxy-1,5-dioxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate.
What is the SMILES notation for methyl (4S)-4-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[2-(cyclopenta-1,2,4-triene-1-carbonyl)hydrazinyl]propanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]-5-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[(2S)-1-[[1-[6-(dithiolan-3-yl)hexylamino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-methoxy-1,5-dioxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate?
The canonical SMILES for methyl (4S)-4-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[2-(cyclopenta-1,2,4-triene-1-carbonyl)hydrazinyl]propanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]-5-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[(2S)-1-[[1-[6-(dithiolan-3-yl)hexylamino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-methoxy-1,5-dioxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate is COC(=O)CC[C@H](NC(=O)C(C)(C)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](C)NC(=O)[C@H](C)NNC(=O)C1=C=CC=C1)C(=O)N[C@@H](C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(=O)OC)C(=O)N[C@@H](C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)NC(C)(C)C(=O)NCCCCCCC1CCSS1.
What is the InChIKey of methyl (4S)-4-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[2-(cyclopenta-1,2,4-triene-1-carbonyl)hydrazinyl]propanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]-5-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[(2S)-1-[[1-[6-(dithiolan-3-yl)hexylamino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-methoxy-1,5-dioxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate?
The InChIKey is DKORHHSEPXLBKT-ALBXTHGGSA-N. The full InChI is InChI=1S/C86H141N21O24S2/c1-44(88-59(110)52(9)106-107-68(119)53-34-31-32-35-53)60(111)99-80(12,13)72(123)94-50(7)66(117)104-85(22,23)77(128)96-56(38-40-58(109)131-27)70(121)90-46(3)62(113)101-82(16,17)74(125)92-48(5)64(115)102-83(18,19)75(126)93-49(6)65(116)103-84(20,21)76(127)95-51(8)67(118)105-86(24,25)78(129)97-55(37-39-57(108)130-26)69(120)89-45(2)61(112)100-81(14,15)73(124)91-47(4)63(114)98-79(10,11)71(122)87-42-33-29-28-30-36-54-41-43-132-133-54/h31-32,34,44-52,54-56,106H,28-30,33,36-43H2,1-27H3,(H,87,122)(H,88,110)(H,89,120)(H,90,121)(H,91,124)(H,92,125)(H,93,126)(H,94,123)(H,95,127)(H,96,128)(H,97,129)(H,98,114)(H,99,111)(H,100,112)(H,101,113)(H,102,115)(H,103,116)(H,104,117)(H,105,118)(H,107,119)/t44-,45-,46-,47-,48-,49-,50-,51-,52-,54?,55-,56-/m0/s1.
What are the key properties of methyl (4S)-4-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[2-(cyclopenta-1,2,4-triene-1-carbonyl)hydrazinyl]propanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]-5-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[(2S)-1-[[1-[6-(dithiolan-3-yl)hexylamino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-methoxy-1,5-dioxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate?
methyl (4S)-4-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[2-(cyclopenta-1,2,4-triene-1-carbonyl)hydrazinyl]propanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]-5-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[(2S)-1-[[1-[6-(dithiolan-3-yl)hexylamino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-methoxy-1,5-dioxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate has a molecular weight of 1917.33 g/mol, XLogP of -3.06, 53 rotatable bonds, 21 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[2-(cyclopenta-1,2,4-triene-1-carbonyl)hydrazinyl]propanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]-5-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[(2S)-1-[[1-[6-(dithiolan-3-yl)hexylamino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-methoxy-1,5-dioxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate is sourced from PubChem (CID 177482162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).