CID 159858225

C174H240B29F54N36O45 — CID 159858225

IUPAC—
SMILESC#CCCCCC(=O)NC(CCC(=O)CC(CCC(=O)CCCNC(=O)C(F)(F)F)(CCC(=O)NCCCC(=O)C(F)(F)F)CCC(=O)NCCCC(=O)C(F)(F)F)(CCC(=O)NC(CCC(=O)NCCNC(=O)C(F)(F)F)(CCC(=O)NCCNC(=O)C(F)(F)F)CCC(=O)NCCNC(=O)C(F)(F)F)CCC(=O)NC(CCC(=O)NCCNC(=O)C(F)(F)F)(CCC(=O)NCCNC(=O)C(F)(F)F)CCC(=O)NCCNC(=O)C(F)(F)F.C#CCCCCC(=O)O.NC(CCC(=O)CC(CCC(=O)CCCNC(=O)C(F)(F)F)(CCC(=O)NCCCC(=O)C(F)(F)F)CCC(=O)NCCCC(=O)C(F)(F)F)(CCC(=O)NC(CCC(=O)NCCNC(=O)C(F)(F)F)(CCC(=O)NCCNC(=O)C(F)(F)F)CCC(=O)NCCNC(=O)C(F)(F)F)CCC(=O)NC(CCC(=O)NCCNC(=O)C(F)(F)F)(CCC(=O)NCCNC(=O)C(F)(F)F)CCC(=O)NCCNC(=O)C(F)(F)F.[B]B([B])B(B([B])[B])B(B([B])[B])B([B])[B].[B][B]B([B])B(B([B])[B])B(B([B])[B])B([B])[B]
InChIInChI=1S/C87H119F27N18O22.C80H111F27N18O21.C7H10O2.B15.B14/c1-2-3-4-5-12-65(145)130-76(28-14-54(134)52-75(25-13-53(133)9-6-39-123-68(148)81(94,95)96,26-15-57(137)115-37-7-10-55(135)79(88,89)90)27-16-58(138)116-38-8-11-56(136)80(91,92)93,35-23-66(146)131-77(29-17-59(139)117-40-46-124-69(149)82(97,98)99,30-18-60(140)118-41-47-125-70(150)83(100,101)102)31-19-61(141)119-42-48-126-71(151)84(103,104)105)36-24-67(147)132-78(32-20-62(142)120-43-49-127-72(152)85(106,107)108,33-21-63(143)121-44-50-128-73(153)86(109,110)111)34-22-64(144)122-45-51-129-74(154)87(112,113)114;81-72(82,83)49(128)5-2-31-109-51(130)9-20-68(19-7-47(126)4-1-33-117-61(140)74(87,88)89,21-10-52(131)110-32-3-6-50(129)73(84,85)86)46-48(127)8-22-69(108,23-11-59(138)124-70(25-13-53(132)111-34-40-118-62(141)75(90,91)92,26-14-54(133)112-35-41-119-63(142)76(93,94)95)27-15-55(134)113-36-42-120-64(143)77(96,97)98)24-12-60(139)125-71(28-16-56(135)114-37-43-121-65(144)78(99,100)101,29-17-57(136)115-38-44-122-66(145)79(102,103)104)30-18-58(137)116-39-45-123-67(146)80(105,106)107;1-2-3-4-5-6-7(8)9;1-9-13(8)15(12(6)7)14(10(2)3)11(4)5;1-9(2)13(10(3)4)14(11(5)6)12(7)8/h1H,3-52H2,(H,115,137)(H,116,138)(H,117,139)(H,118,140)(H,119,141)(H,120,142)(H,121,143)(H,122,144)(H,123,148)(H,124,149)(H,125,150)(H,126,151)(H,127,152)(H,128,153)(H,129,154)(H,130,145)(H,131,146)(H,132,147);1-46,108H2,(H,109,130)(H,110,131)(H,111,132)(H,112,133)(H,113,134)(H,114,135)(H,115,136)(H,116,137)(H,117,140)(H,118,141)(H,119,142)(H,120,143)(H,121,144)(H,122,145)(H,123,146)(H,124,138)(H,125,139);1H,3-6H2,(H,8,9);;
InChIKeyGLWRXLVOUVCFIQ-UHFFFAOYSA-N
MW4895.48 g/mol
LogP-1.32
Rot. Bonds160

About CID 159858225

CID 159858225 (PubChem CID 159858225) has the molecular formula C174H240B29F54N36O45 and a molecular weight of 4895.48 g/mol.

Molecular Properties

Compound NameCID 159858225
PubChem CID159858225
Molecular FormulaC174H240B29F54N36O45
Molecular Weight4895.48 g/mol
Exact Mass4898.94
IUPAC Name—
SMILESC#CCCCCC(=O)NC(CCC(=O)CC(CCC(=O)CCCNC(=O)C(F)(F)F)(CCC(=O)NCCCC(=O)C(F)(F)F)CCC(=O)NCCCC(=O)C(F)(F)F)(CCC(=O)NC(CCC(=O)NCCNC(=O)C(F)(F)F)(CCC(=O)NCCNC(=O)C(F)(F)F)CCC(=O)NCCNC(=O)C(F)(F)F)CCC(=O)NC(CCC(=O)NCCNC(=O)C(F)(F)F)(CCC(=O)NCCNC(=O)C(F)(F)F)CCC(=O)NCCNC(=O)C(F)(F)F.C#CCCCCC(=O)O.NC(CCC(=O)CC(CCC(=O)CCCNC(=O)C(F)(F)F)(CCC(=O)NCCCC(=O)C(F)(F)F)CCC(=O)NCCCC(=O)C(F)(F)F)(CCC(=O)NC(CCC(=O)NCCNC(=O)C(F)(F)F)(CCC(=O)NCCNC(=O)C(F)(F)F)CCC(=O)NCCNC(=O)C(F)(F)F)CCC(=O)NC(CCC(=O)NCCNC(=O)C(F)(F)F)(CCC(=O)NCCNC(=O)C(F)(F)F)CCC(=O)NCCNC(=O)C(F)(F)F.[B]B([B])B(B([B])[B])B(B([B])[B])B([B])[B].[B][B]B([B])B(B([B])[B])B(B([B])[B])B([B])[B]
InChIInChI=1S/C87H119F27N18O22.C80H111F27N18O21.C7H10O2.B15.B14/c1-2-3-4-5-12-65(145)130-76(28-14-54(134)52-75(25-13-53(133)9-6-39-123-68(148)81(94,95)96,26-15-57(137)115-37-7-10-55(135)79(88,89)90)27-16-58(138)116-38-8-11-56(136)80(91,92)93,35-23-66(146)131-77(29-17-59(139)117-40-46-124-69(149)82(97,98)99,30-18-60(140)118-41-47-125-70(150)83(100,101)102)31-19-61(141)119-42-48-126-71(151)84(103,104)105)36-24-67(147)132-78(32-20-62(142)120-43-49-127-72(152)85(106,107)108,33-21-63(143)121-44-50-128-73(153)86(109,110)111)34-22-64(144)122-45-51-129-74(154)87(112,113)114;81-72(82,83)49(128)5-2-31-109-51(130)9-20-68(19-7-47(126)4-1-33-117-61(140)74(87,88)89,21-10-52(131)110-32-3-6-50(129)73(84,85)86)46-48(127)8-22-69(108,23-11-59(138)124-70(25-13-53(132)111-34-40-118-62(141)75(90,91)92,26-14-54(133)112-35-41-119-63(142)76(93,94)95)27-15-55(134)113-36-42-120-64(143)77(96,97)98)24-12-60(139)125-71(28-16-56(135)114-37-43-121-65(144)78(99,100)101,29-17-57(136)115-38-44-122-66(145)79(102,103)104)30-18-58(137)116-39-45-123-67(146)80(105,106)107;1-2-3-4-5-6-7(8)9;1-9-13(8)15(12(6)7)14(10(2)3)11(4)5;1-9(2)13(10(3)4)14(11(5)6)12(7)8/h1H,3-52H2,(H,115,137)(H,116,138)(H,117,139)(H,118,140)(H,119,141)(H,120,142)(H,121,143)(H,122,144)(H,123,148)(H,124,149)(H,125,150)(H,126,151)(H,127,152)(H,128,153)(H,129,154)(H,130,145)(H,131,146)(H,132,147);1-46,108H2,(H,109,130)(H,110,131)(H,111,132)(H,112,133)(H,113,134)(H,114,135)(H,115,136)(H,116,137)(H,117,140)(H,118,141)(H,119,142)(H,120,143)(H,121,144)(H,122,145)(H,123,146)(H,124,138)(H,125,139);1H,3-6H2,(H,8,9);;
InChIKeyGLWRXLVOUVCFIQ-UHFFFAOYSA-N
XLogP-1.32
TPSA1218.38 Ų
H-Bond Donors37
H-Bond Acceptors45
Rotatable Bonds160
Heavy Atoms338
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004895.48
LogP ≤ 5-1.32
H-Bond Donors ≤ 537
H-Bond Acceptors ≤ 1045

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Related Compounds

CID 157253261
CID 157253261
tert-butyl N-[12-[6-[4-[5-[[15-acetamido-1-[[1-(2-acetamidoethylamino)-4-[3-(2-acetamidoethylamino)-3-oxopropyl]-1,7-dioxo-7-[2-[(2,2,2-trifluoroacetyl)amino]ethylamino]heptan-4-yl]amino]-4-[3-[[1,7-bis(2-acetamidoethylamino)-4-[3-(2-acetamidoethylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-1,7,12-trioxo-9,9-bis[3-oxo-3-(4-oxopentylamino)propyl]pentadecan-4-yl]amino]-5-oxopentyl]triazol-1-yl]hexanoylamino]-15-[[1,7-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-12-[3-[[1,7-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-7,7-bis[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-oxopropyl]-4,9,15-trioxopentadecyl]carbamate
CID 58479118
tert-butyl N-[12-[6-[4-[5-[[15-acetamido-1-[[1-(2-acetamidoethylamino)-4-[3-(2-acetamidoethylamino)-3-oxopropyl]-1,7-dioxo-7-[2-[(2,2,2-trifluoroacetyl)amino]ethylamino]heptan-4-yl]amino]-4-[3-[[1,7-bis(2-acetamidoethylamino)-4-[3-(2-acetamidoethylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-1,7,12-trioxo-9,9-bis[3-oxo-3-(4-oxopentylamino)propyl]pentadecan-4-yl]amino]-5-oxopentyl]triazol-1-yl]hexanoylamino]-15-[[1,7-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-12-[3-[[1,7-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-7,7-bis[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-oxopropyl]-4,9,15-trioxopentadecyl]carbamate;methanamine;3-(pyridin-2-yldisulfanyl)propanoic acid
CID 157462179
4-[[4-amino-7-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-4-[3-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-3-oxopropyl]-7-oxoheptanoyl]amino]-4-(2-carboxyethyl)heptanedioic acid
CID 90442116
tert-butyl N-[5-[[9-[3-[[1,7-bis[2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-4-[3-[2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-12-[[1-[2-[[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-4-[3-[2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-3-oxopropyl]-7-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]ethylamino]-1,7-dioxoheptan-4-yl]amino]-4-[6-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]-3-oxohexyl]-9-(hexanoylamino)-4-[3-[[(4Z)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2-methylpropan-2-yl)oxycarbonylimino]butyl]amino]-3-oxopropyl]-6,12-dioxododecanoyl]amino]pent-1-en-2-yl]carbamate
CID 58501627
N-[1-(2-azidoethylamino)-7-(3-azidopropylamino)-4-[3-(3-azidopropylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]-4,4-bis[3-[[1,7-bis(3-azidopropylamino)-4-[3-(3-azidopropylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-N'-[1-[[1,7-dioxo-4-[3-oxo-3-(prop-2-enylamino)propyl]-1,7-bis(prop-2-enylamino)heptan-4-yl]amino]-4-[3-[[1,7-dioxo-4-[3-oxo-3-(prop-2-enylamino)propyl]-1-(pent-4-enylamino)-7-(prop-2-enylamino)heptan-4-yl]amino]-3-oxopropyl]-7-[[1,7-dioxo-4-[3-oxo-3-(prop-2-enylamino)propyl]-1-(prop-2-enylamino)undec-10-en-4-yl]amino]-1,7-dioxoheptan-4-yl]-6-oxononanediamide
CID 161357333
N'-[1,7-bis[[1,7-bis(3-azidopropylamino)-4-[3-(3-azidopropylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-4-[3-[[1,7-bis(3-azidopropylamino)-4-[3-(3-azidopropylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]-4-[3,8-dioxo-5,5-bis(3-oxobutyl)nonyl]-N-[2,8-dioxo-5-(3-oxobutyl)nonan-5-yl]-4-[3-[[2,8-dioxo-5-(3-oxobutyl)nonan-5-yl]amino]-3-oxopropyl]-6-oxononanediamide
CID 159199050
3-[4,15-dioxo-2,2-bis[[3-oxo-3-[3-[(2,2,2-trifluoroacetyl)amino]propylamino]propoxy]methyl]hexadecoxy]-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]propanamide
CID 160671517
2,2,2-trifluoro-N-[5-[(5,5,5-trifluoro-4-oxopentyl)amino]pentyl]acetamide
CID 123568887
4-[5-[tert-butyl(oxido)phosphinothioyl]oxypentanoylamino]-4-[3-oxo-6-(2-prop-2-ynoxyethoxy)hexyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide
CID 161346852
ethyl 4-(hept-6-ynoylamino)butanoate
CID 103907596
6-amino-N-hex-5-ynyl-4,4-dimethylhexanamide
CID 106213131

Frequently Asked Questions

What is the IUPAC name of CID 159858225?
The IUPAC name of CID 159858225 (CID 159858225) is not available.
What is the SMILES notation for CID 159858225?
The canonical SMILES for CID 159858225 is C#CCCCCC(=O)NC(CCC(=O)CC(CCC(=O)CCCNC(=O)C(F)(F)F)(CCC(=O)NCCCC(=O)C(F)(F)F)CCC(=O)NCCCC(=O)C(F)(F)F)(CCC(=O)NC(CCC(=O)NCCNC(=O)C(F)(F)F)(CCC(=O)NCCNC(=O)C(F)(F)F)CCC(=O)NCCNC(=O)C(F)(F)F)CCC(=O)NC(CCC(=O)NCCNC(=O)C(F)(F)F)(CCC(=O)NCCNC(=O)C(F)(F)F)CCC(=O)NCCNC(=O)C(F)(F)F.C#CCCCCC(=O)O.NC(CCC(=O)CC(CCC(=O)CCCNC(=O)C(F)(F)F)(CCC(=O)NCCCC(=O)C(F)(F)F)CCC(=O)NCCCC(=O)C(F)(F)F)(CCC(=O)NC(CCC(=O)NCCNC(=O)C(F)(F)F)(CCC(=O)NCCNC(=O)C(F)(F)F)CCC(=O)NCCNC(=O)C(F)(F)F)CCC(=O)NC(CCC(=O)NCCNC(=O)C(F)(F)F)(CCC(=O)NCCNC(=O)C(F)(F)F)CCC(=O)NCCNC(=O)C(F)(F)F.[B]B([B])B(B([B])[B])B(B([B])[B])B([B])[B].[B][B]B([B])B(B([B])[B])B(B([B])[B])B([B])[B].
What is the InChIKey of CID 159858225?
The InChIKey is GLWRXLVOUVCFIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H119F27N18O22.C80H111F27N18O21.C7H10O2.B15.B14/c1-2-3-4-5-12-65(145)130-76(28-14-54(134)52-75(25-13-53(133)9-6-39-123-68(148)81(94,95)96,26-15-57(137)115-37-7-10-55(135)79(88,89)90)27-16-58(138)116-38-8-11-56(136)80(91,92)93,35-23-66(146)131-77(29-17-59(139)117-40-46-124-69(149)82(97,98)99,30-18-60(140)118-41-47-125-70(150)83(100,101)102)31-19-61(141)119-42-48-126-71(151)84(103,104)105)36-24-67(147)132-78(32-20-62(142)120-43-49-127-72(152)85(106,107)108,33-21-63(143)121-44-50-128-73(153)86(109,110)111)34-22-64(144)122-45-51-129-74(154)87(112,113)114;81-72(82,83)49(128)5-2-31-109-51(130)9-20-68(19-7-47(126)4-1-33-117-61(140)74(87,88)89,21-10-52(131)110-32-3-6-50(129)73(84,85)86)46-48(127)8-22-69(108,23-11-59(138)124-70(25-13-53(132)111-34-40-118-62(141)75(90,91)92,26-14-54(133)112-35-41-119-63(142)76(93,94)95)27-15-55(134)113-36-42-120-64(143)77(96,97)98)24-12-60(139)125-71(28-16-56(135)114-37-43-121-65(144)78(99,100)101,29-17-57(136)115-38-44-122-66(145)79(102,103)104)30-18-58(137)116-39-45-123-67(146)80(105,106)107;1-2-3-4-5-6-7(8)9;1-9-13(8)15(12(6)7)14(10(2)3)11(4)5;1-9(2)13(10(3)4)14(11(5)6)12(7)8/h1H,3-52H2,(H,115,137)(H,116,138)(H,117,139)(H,118,140)(H,119,141)(H,120,142)(H,121,143)(H,122,144)(H,123,148)(H,124,149)(H,125,150)(H,126,151)(H,127,152)(H,128,153)(H,129,154)(H,130,145)(H,131,146)(H,132,147);1-46,108H2,(H,109,130)(H,110,131)(H,111,132)(H,112,133)(H,113,134)(H,114,135)(H,115,136)(H,116,137)(H,117,140)(H,118,141)(H,119,142)(H,120,143)(H,121,144)(H,122,145)(H,123,146)(H,124,138)(H,125,139);1H,3-6H2,(H,8,9);;.
What are the key properties of CID 159858225?
CID 159858225 has a molecular weight of 4895.48 g/mol, XLogP of -1.32, 160 rotatable bonds, 37 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159858225 is sourced from PubChem (CID 159858225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).