CID 164792716

C52H76LuN11O15- — CID 164792716

IUPAC—
SMILESCCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(CN2CCN(C(=O)CCOCCOCCOCCOCCNC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN4CC(=O)O[C-]4C3)CC2)cc1.[Lu]
InChIInChI=1S/C52H76N11O15.Lu/c1-4-53-52(73)51-56-55-50(41-29-40(37(2)3)42(64)30-43(41)65)63(51)39-7-5-38(6-8-39)31-57-15-18-61(19-16-57)45(67)9-21-74-23-25-76-27-28-77-26-24-75-22-10-54-44(66)32-60-14-13-58(34-47(68)69)11-12-59(35-48(70)71)17-20-62-36-49(72)78-46(62)33-60;/h5-8,29-30,37,64-65H,4,9-28,31-36H2,1-3H3,(H,53,73)(H,54,66)(H,68,69)(H,70,71);/q-1;
InChIKeyTUGILQIYOLNPRA-UHFFFAOYSA-N
MW1270.21 g/mol
LogP-0.13
Rot. Bonds28

About CID 164792716

CID 164792716 (PubChem CID 164792716) has the molecular formula C52H76LuN11O15- and a molecular weight of 1270.21 g/mol.

Molecular Properties

Compound NameCID 164792716
PubChem CID164792716
Molecular FormulaC52H76LuN11O15-
Molecular Weight1270.21 g/mol
Exact Mass1269.49
IUPAC Name—
SMILESCCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(CN2CCN(C(=O)CCOCCOCCOCCOCCNC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN4CC(=O)O[C-]4C3)CC2)cc1.[Lu]
InChIInChI=1S/C52H76N11O15.Lu/c1-4-53-52(73)51-56-55-50(41-29-40(37(2)3)42(64)30-43(41)65)63(51)39-7-5-38(6-8-39)31-57-15-18-61(19-16-57)45(67)9-21-74-23-25-76-27-28-77-26-24-75-22-10-54-44(66)32-60-14-13-58(34-47(68)69)11-12-59(35-48(70)71)17-20-62-36-49(72)78-46(62)33-60;/h5-8,29-30,37,64-65H,4,9-28,31-36H2,1-3H3,(H,53,73)(H,54,66)(H,68,69)(H,70,71);/q-1;
InChIKeyTUGILQIYOLNPRA-UHFFFAOYSA-N
XLogP-0.13
TPSA303.70 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds28
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001270.21
LogP ≤ 5-0.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

2-[4-(carboxymethyl)-10-[2-[2-[2-[2-[2-[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-14-oxo-13-oxa-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-7-yl]acetic acid
CID 164792717
(2S)-5-[2-[2-[2-[2-[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
CID 164792634
(4R)-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoic acid;lutetium
CID 156683334
(4R)-5-[[(2R)-1-[[(2R)-1-[[3-[[(2S)-1,5-bis[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-[[2-[2-[2-[[(4R)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid
CID 155173736
(4R)-4-[[2-[2-[2-[[2-[[(2S)-6-amino-2-[[2-[[(4R)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]acetyl]amino]hexanoyl]amino]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[3-[[(2R)-5-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-[[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;lutetium
CID 164792782
(2R)-5-[[(2S)-4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-[[(2R)-1-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
CID 164792675
4-[4-[[4-(2-chloroethyl)piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide
CID 162740500
(4R)-5-[[(2R)-1-[2-[2-[2-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[3-[[5-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-[[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-6-[[2-[[2-[[2-[[(4R)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-1-oxohexan-2-yl]amino]-4-[4-(4-iodophenyl)butanoylamino]-5-oxopentanoic acid;lutetium
CID 164792635
5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-(piperazin-1-ylmethyl)phenyl]-1,2,4-triazole-3-carboxamide;ethane
CID 142606046
(4R)-5-[[(2R)-1-[2-[2-[2-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[3-[[5-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-[[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-6-[[2-[[2-[[2-[[(4R)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-1-oxohexan-2-yl]amino]-4-[4-(4-iodophenyl)butanoylamino]-5-oxopentanoic acid
CID 164792636
(4R)-5-[[(2R)-1-[[(2R)-1-[[3-[[(2S)-1,5-bis[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-[[2-[2-[2-[[(2S)-6-[[(4R)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-2-[4-(4-iodophenyl)butanoylamino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid
CID 164792644
(2R)-5-[[(2R)-1-[[(2S)-1-[2-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methylamino]ethylamino]-1-oxopropan-2-yl]amino]-4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1,4-dioxobutan-2-yl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
CID 167106784

Frequently Asked Questions

What is the IUPAC name of CID 164792716?
The IUPAC name of CID 164792716 (CID 164792716) is not available.
What is the SMILES notation for CID 164792716?
The canonical SMILES for CID 164792716 is CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(CN2CCN(C(=O)CCOCCOCCOCCOCCNC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN4CC(=O)O[C-]4C3)CC2)cc1.[Lu].
What is the InChIKey of CID 164792716?
The InChIKey is TUGILQIYOLNPRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H76N11O15.Lu/c1-4-53-52(73)51-56-55-50(41-29-40(37(2)3)42(64)30-43(41)65)63(51)39-7-5-38(6-8-39)31-57-15-18-61(19-16-57)45(67)9-21-74-23-25-76-27-28-77-26-24-75-22-10-54-44(66)32-60-14-13-58(34-47(68)69)11-12-59(35-48(70)71)17-20-62-36-49(72)78-46(62)33-60;/h5-8,29-30,37,64-65H,4,9-28,31-36H2,1-3H3,(H,53,73)(H,54,66)(H,68,69)(H,70,71);/q-1;.
What are the key properties of CID 164792716?
CID 164792716 has a molecular weight of 1270.21 g/mol, XLogP of -0.13, 28 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164792716 is sourced from PubChem (CID 164792716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).