CID 157253261

C170H263B28F27N24O44 — CID 157253261

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.CC(C)(C)OC(=O)CCC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)CC(=O)CCC(CCC(=O)NC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)CCC(=O)OC(C)(C)C)(CCC(=O)NC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)CCC(=O)OC(C)(C)C)NC(=O)CCCCCN=[N+]=[N-].[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.C83H144N6O22.B15.B13/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;1-71(2,3)103-62(94)35-44-80(45-36-63(95)104-72(4,5)6,46-37-64(96)105-73(7,8)9)57-58(90)32-47-81(86-59(91)31-29-28-30-56-85-89-84,48-33-60(92)87-82(50-38-65(97)106-74(10,11)12,51-39-66(98)107-75(13,14)15)52-40-67(99)108-76(16,17)18)49-34-61(93)88-83(53-41-68(100)109-77(19,20)21,54-42-69(101)110-78(22,23)24)55-43-70(102)111-79(25,26)27;1-9-13(8)15(12(6)7)14(10(2)3)11(4)5;1-8-12(9(2)3)13(10(4)5)11(6)7/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);28-57H2,1-27H3,(H,86,91)(H,87,92)(H,88,93);;
InChIKeyLAIZWQZWINLCLG-UHFFFAOYSA-N
MW4162.78 g/mol
LogP10.05
Rot. Bonds133

About CID 157253261

CID 157253261 (PubChem CID 157253261) has the molecular formula C170H263B28F27N24O44 and a molecular weight of 4162.78 g/mol.

Molecular Properties

Compound NameCID 157253261
PubChem CID157253261
Molecular FormulaC170H263B28F27N24O44
Molecular Weight4162.78 g/mol
Exact Mass4166.13
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.CC(C)(C)OC(=O)CCC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)CC(=O)CCC(CCC(=O)NC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)CCC(=O)OC(C)(C)C)(CCC(=O)NC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)CCC(=O)OC(C)(C)C)NC(=O)CCCCCN=[N+]=[N-].[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.C83H144N6O22.B15.B13/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;1-71(2,3)103-62(94)35-44-80(45-36-63(95)104-72(4,5)6,46-37-64(96)105-73(7,8)9)57-58(90)32-47-81(86-59(91)31-29-28-30-56-85-89-84,48-33-60(92)87-82(50-38-65(97)106-74(10,11)12,51-39-66(98)107-75(13,14)15)52-40-67(99)108-76(16,17)18)49-34-61(93)88-83(53-41-68(100)109-77(19,20)21,54-42-69(101)110-78(22,23)24)55-43-70(102)111-79(25,26)27;1-9-13(8)15(12(6)7)14(10(2)3)11(4)5;1-8-12(9(2)3)13(10(4)5)11(6)7/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);28-57H2,1-27H3,(H,86,91)(H,87,92)(H,88,93);;
InChIKeyLAIZWQZWINLCLG-UHFFFAOYSA-N
XLogP10.05
TPSA981.91 Ų
H-Bond Donors21
H-Bond Acceptors45
Rotatable Bonds133
Heavy Atoms293
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004162.78
LogP ≤ 510.05
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1045

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Related Compounds

CID 159858225
CID 159858225
tert-butyl 12-[[1,7-bis(4-azidobutylamino)-4-[3-(4-azidobutylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoate
CID 166068916
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
tert-butyl 18-(3-azidopropylamino)-18-oxooctadecanoate
CID 121333119
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
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-[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
tert-butyl 20-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-20-oxoicosanoate
CID 167312669
N-(4-azidobutyl)pent-4-ynamide
CID 106386752
N,N'-bis(3-azidopropyl)-4-[3-(3-azidopropylamino)-3-oxopropyl]-4-[[7-[[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]-4-nitro-7-oxoheptanoyl]amino]heptanediamide
CID 89411734
7-azido-1,1,1-trifluoroheptan-2-one
CID 150586806
tert-butyl 13-(4,4-dimethylpentanoylamino)-8-oxotridecanoate
CID 149247722

Frequently Asked Questions

What is the IUPAC name of CID 157253261?
The IUPAC name of CID 157253261 (CID 157253261) is not available.
What is the SMILES notation for CID 157253261?
The canonical SMILES for CID 157253261 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.CC(C)(C)OC(=O)CCC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)CC(=O)CCC(CCC(=O)NC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)CCC(=O)OC(C)(C)C)(CCC(=O)NC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)CCC(=O)OC(C)(C)C)NC(=O)CCCCCN=[N+]=[N-].[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 157253261?
The InChIKey is LAIZWQZWINLCLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H119F27N18O22.C83H144N6O22.B15.B13/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;1-71(2,3)103-62(94)35-44-80(45-36-63(95)104-72(4,5)6,46-37-64(96)105-73(7,8)9)57-58(90)32-47-81(86-59(91)31-29-28-30-56-85-89-84,48-33-60(92)87-82(50-38-65(97)106-74(10,11)12,51-39-66(98)107-75(13,14)15)52-40-67(99)108-76(16,17)18)49-34-61(93)88-83(53-41-68(100)109-77(19,20)21,54-42-69(101)110-78(22,23)24)55-43-70(102)111-79(25,26)27;1-9-13(8)15(12(6)7)14(10(2)3)11(4)5;1-8-12(9(2)3)13(10(4)5)11(6)7/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);28-57H2,1-27H3,(H,86,91)(H,87,92)(H,88,93);;.
What are the key properties of CID 157253261?
CID 157253261 has a molecular weight of 4162.78 g/mol, XLogP of 10.05, 133 rotatable bonds, 21 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157253261 is sourced from PubChem (CID 157253261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).