tert-butyl N-[8-[24-[[4-[bis[3-[acetyl-[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanoyl]amino]dioxetan-3-yl]amino]-4-oxobutanoyl]amino]tetracosanoylamino]-2-[[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]octyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate

C85H155N9O27 — CID 87505528

IUPACtert-butyl N-[8-[24-[[4-[bis[3-[acetyl-[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanoyl]amino]dioxetan-3-yl]amino]-4-oxobutanoyl]amino]tetracosanoylamino]-2-[[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]octyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate
SMILESCCCCN(C(=O)OC(C)(C)C)C(NC(=O)OC(C)(C)C)C(CCCCCCNC(=O)CCCCCCCCCCCCCCCCCCCCCCCNC(=O)CCC(=O)N(C1(N(C(C)=O)C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@@H](C)O)COO1)C1(N(C(C)=O)C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@@H](C)O)COO1)CN(CCCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C85H155N9O27/c1-18-19-55-91(79(113)119-83(15,16)17)73(89-77(111)117-81(9,10)11)63(56-90(78(112)118-82(12,13)14)54-46-45-53-88-76(110)116-80(6,7)8)47-41-38-40-44-51-86-64(99)48-42-37-35-33-31-29-27-25-23-21-20-22-24-26-28-30-32-34-36-39-43-52-87-65(100)49-50-66(101)94(84(57-114-120-84)92(61(4)97)74(108)71(106)69(104)67(102)59(2)95)85(58-115-121-85)93(62(5)98)75(109)72(107)70(105)68(103)60(3)96/h59-60,63,67-73,95-96,102-107H,18-58H2,1-17H3,(H,86,99)(H,87,100)(H,88,110)(H,89,111)/t59-,60-,63?,67-,68-,69+,70+,71-,72-,73?,84?,85?/m1/s1
InChIKeyIMCDXAQXTVHFHD-HDJRJLCWSA-N
MW1735.21 g/mol
LogP9.31
Rot. Bonds59

About tert-butyl N-[8-[24-[[4-[bis[3-[acetyl-[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanoyl]amino]dioxetan-3-yl]amino]-4-oxobutanoyl]amino]tetracosanoylamino]-2-[[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]octyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate

tert-butyl N-[8-[24-[[4-[bis[3-[acetyl-[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanoyl]amino]dioxetan-3-yl]amino]-4-oxobutanoyl]amino]tetracosanoylamino]-2-[[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]octyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate (PubChem CID 87505528) has the molecular formula C85H155N9O27 and a molecular weight of 1735.21 g/mol. Its IUPAC name is tert-butyl N-[8-[24-[[4-[bis[3-[acetyl-[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanoyl]amino]dioxetan-3-yl]amino]-4-oxobutanoyl]amino]tetracosanoylamino]-2-[[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]octyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[8-[24-[[4-[bis[3-[acetyl-[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanoyl]amino]dioxetan-3-yl]amino]-4-oxobutanoyl]amino]tetracosanoylamino]-2-[[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]octyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate
PubChem CID87505528
Molecular FormulaC85H155N9O27
Molecular Weight1735.21 g/mol
Exact Mass1734.10
IUPAC Nametert-butyl N-[8-[24-[[4-[bis[3-[acetyl-[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanoyl]amino]dioxetan-3-yl]amino]-4-oxobutanoyl]amino]tetracosanoylamino]-2-[[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]octyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate
SMILESCCCCN(C(=O)OC(C)(C)C)C(NC(=O)OC(C)(C)C)C(CCCCCCNC(=O)CCCCCCCCCCCCCCCCCCCCCCCNC(=O)CCC(=O)N(C1(N(C(C)=O)C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@@H](C)O)COO1)C1(N(C(C)=O)C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@@H](C)O)COO1)CN(CCCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C85H155N9O27/c1-18-19-55-91(79(113)119-83(15,16)17)73(89-77(111)117-81(9,10)11)63(56-90(78(112)118-82(12,13)14)54-46-45-53-88-76(110)116-80(6,7)8)47-41-38-40-44-51-86-64(99)48-42-37-35-33-31-29-27-25-23-21-20-22-24-26-28-30-32-34-36-39-43-52-87-65(100)49-50-66(101)94(84(57-114-120-84)92(61(4)97)74(108)71(106)69(104)67(102)59(2)95)85(58-115-121-85)93(62(5)98)75(109)72(107)70(105)68(103)60(3)96/h59-60,63,67-73,95-96,102-107H,18-58H2,1-17H3,(H,86,99)(H,87,100)(H,88,110)(H,89,111)/t59-,60-,63?,67-,68-,69+,70+,71-,72-,73?,84?,85?/m1/s1
InChIKeyIMCDXAQXTVHFHD-HDJRJLCWSA-N
XLogP9.31
TPSA487.77 Ų
H-Bond Donors12
H-Bond Acceptors27
Rotatable Bonds59
Heavy Atoms121
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001735.21
LogP ≤ 59.31
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze tert-butyl N-[8-[24-[[4-[bis[3-[acetyl-[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanoyl]amino]dioxetan-3-yl]amino]-4-oxobutanoyl]amino]tetracosanoylamino]-2-[[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]octyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[8-(23-aminotetracosanoylamino)-2-[1,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]octyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate
CID 87506355
tert-butyl N-[2-[1,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-8-hydroxyoctyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate
CID 86606230
tert-butyl N-[2-[[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]methyl]-8-(4,8,13-trimethylheptadecanoylamino)octyl]-N-pentylcarbamate
CID 59301993
tert-butyl N-butyl-N-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[[[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]butyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]-8-[36-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanoyl]amino]hexatriacontanoylamino]octyl]carbamate
CID 87505392
tert-butyl N-[8-(dibutylamino)-8-oxooctyl]carbamate
CID 54265387
tert-butyl N-[4-(hexadecanoylamino)butyl]carbamate
CID 54129865
tert-butyl N,N-bis[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate
CID 11800012
(2S)-6-(hexadecanoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 51340377
[(2R,3S,4R,5S)-2,3,4,5-tetraacetyloxy-6-[[18-[[8-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]-7-[[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]methyl]octyl]amino]-18-oxooctadecyl]amino]-6-oxohexyl] acetate
CID 89060296
tert-butyl N-[4-[10-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]decanoylamino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 10580958
tert-butyl N-[5-amino-6-[[1-[[1-[6-(dodecanoylamino)hexylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamate
CID 166082007
tert-butyl N-[2-[[2-[[3-(dioctadecylamino)-3-oxopropyl]sulfanylmethyl]-9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-4,6-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-9-oxononanoyl]amino]ethyl]carbamate
CID 10582365

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[8-[24-[[4-[bis[3-[acetyl-[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanoyl]amino]dioxetan-3-yl]amino]-4-oxobutanoyl]amino]tetracosanoylamino]-2-[[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]octyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate?
The IUPAC name of tert-butyl N-[8-[24-[[4-[bis[3-[acetyl-[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanoyl]amino]dioxetan-3-yl]amino]-4-oxobutanoyl]amino]tetracosanoylamino]-2-[[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]octyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate (CID 87505528) is tert-butyl N-[8-[24-[[4-[bis[3-[acetyl-[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanoyl]amino]dioxetan-3-yl]amino]-4-oxobutanoyl]amino]tetracosanoylamino]-2-[[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]octyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[8-[24-[[4-[bis[3-[acetyl-[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanoyl]amino]dioxetan-3-yl]amino]-4-oxobutanoyl]amino]tetracosanoylamino]-2-[[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]octyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate?
The canonical SMILES for tert-butyl N-[8-[24-[[4-[bis[3-[acetyl-[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanoyl]amino]dioxetan-3-yl]amino]-4-oxobutanoyl]amino]tetracosanoylamino]-2-[[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]octyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate is CCCCN(C(=O)OC(C)(C)C)C(NC(=O)OC(C)(C)C)C(CCCCCCNC(=O)CCCCCCCCCCCCCCCCCCCCCCCNC(=O)CCC(=O)N(C1(N(C(C)=O)C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@@H](C)O)COO1)C1(N(C(C)=O)C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@@H](C)O)COO1)CN(CCCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[8-[24-[[4-[bis[3-[acetyl-[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanoyl]amino]dioxetan-3-yl]amino]-4-oxobutanoyl]amino]tetracosanoylamino]-2-[[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]octyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate?
The InChIKey is IMCDXAQXTVHFHD-HDJRJLCWSA-N. The full InChI is InChI=1S/C85H155N9O27/c1-18-19-55-91(79(113)119-83(15,16)17)73(89-77(111)117-81(9,10)11)63(56-90(78(112)118-82(12,13)14)54-46-45-53-88-76(110)116-80(6,7)8)47-41-38-40-44-51-86-64(99)48-42-37-35-33-31-29-27-25-23-21-20-22-24-26-28-30-32-34-36-39-43-52-87-65(100)49-50-66(101)94(84(57-114-120-84)92(61(4)97)74(108)71(106)69(104)67(102)59(2)95)85(58-115-121-85)93(62(5)98)75(109)72(107)70(105)68(103)60(3)96/h59-60,63,67-73,95-96,102-107H,18-58H2,1-17H3,(H,86,99)(H,87,100)(H,88,110)(H,89,111)/t59-,60-,63?,67-,68-,69+,70+,71-,72-,73?,84?,85?/m1/s1.
What are the key properties of tert-butyl N-[8-[24-[[4-[bis[3-[acetyl-[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanoyl]amino]dioxetan-3-yl]amino]-4-oxobutanoyl]amino]tetracosanoylamino]-2-[[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]octyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate?
tert-butyl N-[8-[24-[[4-[bis[3-[acetyl-[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanoyl]amino]dioxetan-3-yl]amino]-4-oxobutanoyl]amino]tetracosanoylamino]-2-[[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]octyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate has a molecular weight of 1735.21 g/mol, XLogP of 9.31, 59 rotatable bonds, 12 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[8-[24-[[4-[bis[3-[acetyl-[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanoyl]amino]dioxetan-3-yl]amino]-4-oxobutanoyl]amino]tetracosanoylamino]-2-[[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]octyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate is sourced from PubChem (CID 87505528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).