CID 158128835

C83H127InN12O21S+ — CID 158128835

IUPAC—
SMILESC=c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C=2c1ccc(S(=O)(=O)NCCCCCC(=O)NC(CCCCNC(=O)CN2CCN(CC(=O)OC)CCN3CCN(CC2)CC(=O)O[In]OC(=O)C3)C(=O)CCCCCC(CC(=O)CCCCCCC(=O)NCCCCCNC(=O)N[C@H](C)CCC(=O)O)C(=O)O)cc1C.C[NH3+].O=C=O
InChIInChI=1S/C81H123N11O19S.CH5N.CO2.In/c1-7-92(8-2)62-32-35-67-71(53-62)111-70-50-58(3)30-34-66(70)79(67)65-36-33-64(51-59(65)4)112(108,109)85-41-22-12-18-29-73(96)87-68(26-19-23-39-83-74(97)54-88-42-44-89(55-76(100)101)45-46-90(56-77(102)103)47-49-91(48-43-88)57-78(104)110-6)69(94)27-16-11-14-24-61(80(105)106)52-63(93)25-15-9-10-17-28-72(95)82-38-20-13-21-40-84-81(107)86-60(5)31-37-75(98)99;1-2;2-1-3;/h30,32-36,50-51,53,60-61,68,85H,3,7-29,31,37-49,52,54-57H2,1-2,4-6H3,(H,82,95)(H,83,97)(H,87,96)(H,98,99)(H,100,101)(H,102,103)(H,105,106)(H2,84,86,107);2H2,1H3;;/q;;;+2/p-1/t60-,61?,68?;;;/m1.../s1
InChIKeyFSNBIXHKDNJISN-LVLMEFBBSA-M
MW1775.88 g/mol
LogP3.88
Rot. Bonds49

About CID 158128835

CID 158128835 (PubChem CID 158128835) has the molecular formula C83H127InN12O21S+ and a molecular weight of 1775.88 g/mol.

Molecular Properties

Compound NameCID 158128835
PubChem CID158128835
Molecular FormulaC83H127InN12O21S+
Molecular Weight1775.88 g/mol
Exact Mass1774.80
IUPAC Name—
SMILESC=c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C=2c1ccc(S(=O)(=O)NCCCCCC(=O)NC(CCCCNC(=O)CN2CCN(CC(=O)OC)CCN3CCN(CC2)CC(=O)O[In]OC(=O)C3)C(=O)CCCCCC(CC(=O)CCCCCCC(=O)NCCCCCNC(=O)N[C@H](C)CCC(=O)O)C(=O)O)cc1C.C[NH3+].O=C=O
InChIInChI=1S/C81H123N11O19S.CH5N.CO2.In/c1-7-92(8-2)62-32-35-67-71(53-62)111-70-50-58(3)30-34-66(70)79(67)65-36-33-64(51-59(65)4)112(108,109)85-41-22-12-18-29-73(96)87-68(26-19-23-39-83-74(97)54-88-42-44-89(55-76(100)101)45-46-90(56-77(102)103)47-49-91(48-43-88)57-78(104)110-6)69(94)27-16-11-14-24-61(80(105)106)52-63(93)25-15-9-10-17-28-72(95)82-38-20-13-21-40-84-81(107)86-60(5)31-37-75(98)99;1-2;2-1-3;/h30,32-36,50-51,53,60-61,68,85H,3,7-29,31,37-49,52,54-57H2,1-2,4-6H3,(H,82,95)(H,83,97)(H,87,96)(H,98,99)(H,100,101)(H,102,103)(H,105,106)(H2,84,86,107);2H2,1H3;;/q;;;+2/p-1/t60-,61?,68?;;;/m1.../s1
InChIKeyFSNBIXHKDNJISN-LVLMEFBBSA-M
XLogP3.88
TPSA449.45 Ų
H-Bond Donors9
H-Bond Acceptors24
Rotatable Bonds49
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001775.88
LogP ≤ 53.88
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

octasodium;(2R,6R)-6-acetyl-2-[4-[[10-carboxy-17-ethyl-23-[(4-hydroxybenzene-5-id-1-yl)methylcarbamoyl]-19,19,25,25,31,31-hexamethyl-8,16-dioxo-29-[4-[[2-(3,16,19-trioxo-2,17,18-trioxa-5,8,11,14-tetraza-1-indatricyclo[9.6.3.25,14]docosan-8-yl)acetyl]amino]butylcarbamoyl]dotriacontanoyl]amino]butyl]-4-oxononanedioic acid;(2R,6R)-6-acetyl-2-[4-[[2-ethyl-8-[(4-hydroxybenzene-5-id-1-yl)methylcarbamoyl]-4,4,10,10,16,16-hexamethyl-14-[4-[[2-(3,16,19-trioxo-2,17,18-trioxa-5,8,11,14-tetraza-1-indatricyclo[9.6.3.25,14]docosan-8-yl)acetyl]amino]butylcarbamoyl]heptadecanoyl]amino]butyl]-4-oxononanedioic acid;octakis(carbon dioxide)
CID 162301345
5-[[2-[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[6-[[4-[(5-aminosulfanyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutanoyl]amino]hexanoylamino]hexanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-2-carboxyethyl]sulfanylacetyl]amino]-2-[3-(dimethylamino)-6-methylidenexanthen-9-yl]benzoic acid
CID 138484573
2-[[4-[2-[[4-[3-(diethylamino)-6-methylidenexanthen-9-yl]-3-sulfophenyl]sulfonylamino]ethylamino]-6-[2-[[4-(3-methylidene-6-pentan-3-ylxanthen-9-yl)-3-sulfophenyl]sulfonylamino]ethylamino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
CID 90253621
(2S)-2-[[(1S)-1-carboxy-5-[(10-carboxy-8-oxotetradecanoyl)amino]pentyl]carbamoylamino]pentanedioic acid
CID 58038802
2-[[2-benzyl-4-oxo-6-phenyl-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]-6-[[8-[5-[[(1S)-1-carboxybutyl]carbamoylamino]pentylamino]-8-oxooctanoyl]amino]hexanoic acid;(2S)-6-[[8-[[6-[[2-[4,7-bis(carboxymethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-1-oxo-1-phenylmethoxyhexan-2-yl]amino]-8-oxooctanoyl]amino]-2-[[(2S)-4-carboxy-1-methoxy-1-oxobutan-2-yl]carbamoylamino]hexanoic acid;(2S)-6-[[8-[[5-[[2-[4,7-bis(carboxymethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-6-oxo-6-phenylmethoxyhexyl]amino]-8-oxooctanoyl]amino]-2-[[(2S)-4-carboxy-1-methoxy-1-oxobutan-2-yl]carbamoylamino]hexanoic acid;tetrakis(carbon dioxide);(2S)-2-[5-[[8-[[5-carboxy-5-[[3-phenyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentylcarbamoylamino]pentanedioic acid
CID 158220181
2-[3-(diethylamino)-6-methylidenexanthen-9-yl]-5-[[5-(2-methylprop-2-enoyloxy)-2-bicyclo[2.2.1]heptanyl]sulfamoyl]benzenesulfonic acid
CID 118263539
(2S)-2-[[(1S)-1-carboxy-5-[[8-oxo-8-[[(2S)-1-oxo-1-phenylmethoxy-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]octanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;gallium-68(3+)
CID 46918484
(2S)-2-[6-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoylamino]butanedioic acid
CID 59492064
carbanide;N,N-diethyl-6-methylidene-9-phenylxanthen-3-amine;3-[[4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)diazenyl]phenyl]sulfonylamino]propyl 2,2-dimethylbutanoate;3-(ethylamino)propyl 2,2-dimethylbutanoate;methanesulfonate;[4-[(4-methylphenyl)diazenyl]phenyl] 2,2-dimethylbutanoate;tungsten(2+)
CID 162225791
15-[5-(1-carboxybutylcarbamoylamino)pentylamino]-2-[3-[[8-[[1-carboxy-10-(4-iodophenyl)-7-oxodecyl]amino]-7-[[2-[4-(carboxymethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-2-[(3-methylphenyl)methyl]-4,8-dioxooctanoyl]amino]-2-oxo-4-phenylbutyl]-8,15-dioxopentadecanoic acid
CID 159461018
(2R,7S)-2-[3-[[(1S)-1-carboxy-4-[[(5S)-5-carboxyhexyl]amino]-4-oxobutyl]amino]-3-oxopropyl]-7-(17-carboxyheptadecanoylamino)-4-oxooctanedioic acid;tris((methyldisulfanyl)methane)
CID 161446209
(2S)-2-[[(1S)-5-[[8-[[5-[2,6-bis[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoylamino]-5-carboxypentyl]amino]-8-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 126688611

Frequently Asked Questions

What is the IUPAC name of CID 158128835?
The IUPAC name of CID 158128835 (CID 158128835) is not available.
What is the SMILES notation for CID 158128835?
The canonical SMILES for CID 158128835 is C=c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C=2c1ccc(S(=O)(=O)NCCCCCC(=O)NC(CCCCNC(=O)CN2CCN(CC(=O)OC)CCN3CCN(CC2)CC(=O)O[In]OC(=O)C3)C(=O)CCCCCC(CC(=O)CCCCCCC(=O)NCCCCCNC(=O)N[C@H](C)CCC(=O)O)C(=O)O)cc1C.C[NH3+].O=C=O.
What is the InChIKey of CID 158128835?
The InChIKey is FSNBIXHKDNJISN-LVLMEFBBSA-M. The full InChI is InChI=1S/C81H123N11O19S.CH5N.CO2.In/c1-7-92(8-2)62-32-35-67-71(53-62)111-70-50-58(3)30-34-66(70)79(67)65-36-33-64(51-59(65)4)112(108,109)85-41-22-12-18-29-73(96)87-68(26-19-23-39-83-74(97)54-88-42-44-89(55-76(100)101)45-46-90(56-77(102)103)47-49-91(48-43-88)57-78(104)110-6)69(94)27-16-11-14-24-61(80(105)106)52-63(93)25-15-9-10-17-28-72(95)82-38-20-13-21-40-84-81(107)86-60(5)31-37-75(98)99;1-2;2-1-3;/h30,32-36,50-51,53,60-61,68,85H,3,7-29,31,37-49,52,54-57H2,1-2,4-6H3,(H,82,95)(H,83,97)(H,87,96)(H,98,99)(H,100,101)(H,102,103)(H,105,106)(H2,84,86,107);2H2,1H3;;/q;;;+2/p-1/t60-,61?,68?;;;/m1.../s1.
What are the key properties of CID 158128835?
CID 158128835 has a molecular weight of 1775.88 g/mol, XLogP of 3.88, 49 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158128835 is sourced from PubChem (CID 158128835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).