ditert-butyl 4-[6-[[(2S)-2-[18-[(2S)-1-[[6-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-6-oxohexyl]amino]-1-oxopropan-2-yl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]propanoyl]amino]hexanoylamino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate

C86H118N6O20 — CID 44550090

IUPACditert-butyl 4-[6-[[(2S)-2-[18-[(2S)-1-[[6-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-6-oxohexyl]amino]-1-oxopropan-2-yl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]propanoyl]amino]hexanoylamino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate
SMILESC[C@@H](C(=O)NCCCCCC(=O)NC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)CCC(=O)OC(C)(C)C)N1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N([C@@H](C)C(=O)NCCCCCC(=O)NC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)CCC(=O)OC(C)(C)C)C5=O
InChIInChI=1S/C86H118N6O20/c1-51(73(101)87-49-25-21-23-27-61(93)89-85(43-37-63(95)107-79(3,4)5,44-38-64(96)108-80(6,7)8)45-39-65(97)109-81(9,10)11)91-75(103)57-33-29-53-55-31-35-59-72-60(36-32-56(70(55)72)54-30-34-58(76(91)104)71(57)69(53)54)78(106)92(77(59)105)52(2)74(102)88-50-26-22-24-28-62(94)90-86(46-40-66(98)110-82(12,13)14,47-41-67(99)111-83(15,16)17)48-42-68(100)112-84(18,19)20/h29-36,51-52H,21-28,37-50H2,1-20H3,(H,87,101)(H,88,102)(H,89,93)(H,90,94)/t51-,52-/m0/s1
InChIKeyGDKISNHSLCVGDR-XWQGWOARSA-N
MW1555.91 g/mol
LogP13.50
Rot. Bonds36

About ditert-butyl 4-[6-[[(2S)-2-[18-[(2S)-1-[[6-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-6-oxohexyl]amino]-1-oxopropan-2-yl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]propanoyl]amino]hexanoylamino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate

ditert-butyl 4-[6-[[(2S)-2-[18-[(2S)-1-[[6-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-6-oxohexyl]amino]-1-oxopropan-2-yl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]propanoyl]amino]hexanoylamino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate (PubChem CID 44550090) has the molecular formula C86H118N6O20 and a molecular weight of 1555.91 g/mol. Its IUPAC name is ditert-butyl 4-[6-[[(2S)-2-[18-[(2S)-1-[[6-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-6-oxohexyl]amino]-1-oxopropan-2-yl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]propanoyl]amino]hexanoylamino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate.

Molecular Properties

Compound Nameditert-butyl 4-[6-[[(2S)-2-[18-[(2S)-1-[[6-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-6-oxohexyl]amino]-1-oxopropan-2-yl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]propanoyl]amino]hexanoylamino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate
PubChem CID44550090
Molecular FormulaC86H118N6O20
Molecular Weight1555.91 g/mol
Exact Mass1554.84
IUPAC Nameditert-butyl 4-[6-[[(2S)-2-[18-[(2S)-1-[[6-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-6-oxohexyl]amino]-1-oxopropan-2-yl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]propanoyl]amino]hexanoylamino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate
SMILESC[C@@H](C(=O)NCCCCCC(=O)NC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)CCC(=O)OC(C)(C)C)N1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N([C@@H](C)C(=O)NCCCCCC(=O)NC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)CCC(=O)OC(C)(C)C)C5=O
InChIInChI=1S/C86H118N6O20/c1-51(73(101)87-49-25-21-23-27-61(93)89-85(43-37-63(95)107-79(3,4)5,44-38-64(96)108-80(6,7)8)45-39-65(97)109-81(9,10)11)91-75(103)57-33-29-53-55-31-35-59-72-60(36-32-56(70(55)72)54-30-34-58(76(91)104)71(57)69(53)54)78(106)92(77(59)105)52(2)74(102)88-50-26-22-24-28-62(94)90-86(46-40-66(98)110-82(12,13)14,47-41-67(99)111-83(15,16)17)48-42-68(100)112-84(18,19)20/h29-36,51-52H,21-28,37-50H2,1-20H3,(H,87,101)(H,88,102)(H,89,93)(H,90,94)/t51-,52-/m0/s1
InChIKeyGDKISNHSLCVGDR-XWQGWOARSA-N
XLogP13.50
TPSA348.96 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds36
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001555.91
LogP ≤ 513.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze ditert-butyl 4-[6-[[(2S)-2-[18-[(2S)-1-[[6-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-6-oxohexyl]amino]-1-oxopropan-2-yl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]propanoyl]amino]hexanoylamino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate with MolForge

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Related Compounds

ditert-butyl 4-[6-[[(2R)-2-[18-[(2R)-1-[[6-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-6-oxohexyl]amino]-1-oxopropan-2-yl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]propanoyl]amino]hexanoylamino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate
CID 44551053
4-(2-carboxyethyl)-4-[6-(6,8,17,19-tetraoxo-18-undecan-6-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)hexanoylamino]heptanedioic acid
CID 102171601
ditert-butyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-[[5-oxo-5-[[6-(propanoylamino)-2-pyridinyl]amino]pentanoyl]amino]heptanedioate
CID 101128890
tert-butyl 12-[[1,7-bis(4-azidobutylamino)-4-[3-(4-azidobutylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoate
CID 166068916
ditert-butyl 4-[[5-[[6-(5-amino-2-pyridinyl)-3-pyridinyl]amino]-5-oxopentanoyl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate
CID 100969337
ditert-butyl 4-[(2-bromoacetyl)amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate
CID 24728093
ditert-butyl 4-[[7-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-4-[3-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate
CID 11982030
ditert-butyl 4-[[4-amino-7-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-4-[3-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-7-oxoheptyl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate
CID 155179964
tert-butyl 3-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]propanoate
CID 139517006
11,34-di(propan-2-yl)-11,34-diazahexadecacyclo[22.22.2.22,5.26,9.225,28.229,32.03,20.04,17.07,16.08,13.021,47.026,43.027,40.030,39.031,36.044,48]hexapentaconta-1(47),2,4,6,8,13,15,17,19,21,23,25(52),26(43),27(40),28(51),29(50),30(39),31(36),32(49),37,41,44(48),45,53,55-pentacosaene-10,12,33,35-tetrone
CID 130206612
2-(1,3-dioxoisoindol-2-yl)-N-[2-[(2-methoxyacetyl)amino]ethyl]propanamide
CID 108540329
tert-butyl 4-[(9,10-dioxoanthracene-2-carbonyl)amino]butanoate
CID 159141473

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 4-[6-[[(2S)-2-[18-[(2S)-1-[[6-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-6-oxohexyl]amino]-1-oxopropan-2-yl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]propanoyl]amino]hexanoylamino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate?
The IUPAC name of ditert-butyl 4-[6-[[(2S)-2-[18-[(2S)-1-[[6-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-6-oxohexyl]amino]-1-oxopropan-2-yl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]propanoyl]amino]hexanoylamino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate (CID 44550090) is ditert-butyl 4-[6-[[(2S)-2-[18-[(2S)-1-[[6-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-6-oxohexyl]amino]-1-oxopropan-2-yl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]propanoyl]amino]hexanoylamino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate.
What is the SMILES notation for ditert-butyl 4-[6-[[(2S)-2-[18-[(2S)-1-[[6-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-6-oxohexyl]amino]-1-oxopropan-2-yl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]propanoyl]amino]hexanoylamino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate?
The canonical SMILES for ditert-butyl 4-[6-[[(2S)-2-[18-[(2S)-1-[[6-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-6-oxohexyl]amino]-1-oxopropan-2-yl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]propanoyl]amino]hexanoylamino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate is C[C@@H](C(=O)NCCCCCC(=O)NC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)CCC(=O)OC(C)(C)C)N1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N([C@@H](C)C(=O)NCCCCCC(=O)NC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)CCC(=O)OC(C)(C)C)C5=O.
What is the InChIKey of ditert-butyl 4-[6-[[(2S)-2-[18-[(2S)-1-[[6-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-6-oxohexyl]amino]-1-oxopropan-2-yl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]propanoyl]amino]hexanoylamino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate?
The InChIKey is GDKISNHSLCVGDR-XWQGWOARSA-N. The full InChI is InChI=1S/C86H118N6O20/c1-51(73(101)87-49-25-21-23-27-61(93)89-85(43-37-63(95)107-79(3,4)5,44-38-64(96)108-80(6,7)8)45-39-65(97)109-81(9,10)11)91-75(103)57-33-29-53-55-31-35-59-72-60(36-32-56(70(55)72)54-30-34-58(76(91)104)71(57)69(53)54)78(106)92(77(59)105)52(2)74(102)88-50-26-22-24-28-62(94)90-86(46-40-66(98)110-82(12,13)14,47-41-67(99)111-83(15,16)17)48-42-68(100)112-84(18,19)20/h29-36,51-52H,21-28,37-50H2,1-20H3,(H,87,101)(H,88,102)(H,89,93)(H,90,94)/t51-,52-/m0/s1.
What are the key properties of ditert-butyl 4-[6-[[(2S)-2-[18-[(2S)-1-[[6-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-6-oxohexyl]amino]-1-oxopropan-2-yl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]propanoyl]amino]hexanoylamino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate?
ditert-butyl 4-[6-[[(2S)-2-[18-[(2S)-1-[[6-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-6-oxohexyl]amino]-1-oxopropan-2-yl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]propanoyl]amino]hexanoylamino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate has a molecular weight of 1555.91 g/mol, XLogP of 13.50, 36 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 4-[6-[[(2S)-2-[18-[(2S)-1-[[6-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-6-oxohexyl]amino]-1-oxopropan-2-yl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]propanoyl]amino]hexanoylamino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate is sourced from PubChem (CID 44550090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).