(2S)-2-[5-[4-[[[8-[3-[4-(2-aminoethoxymethyl)triazol-1-yl]-5-[8-[[1-[(5S)-5-carboxy-5-(propylcarbamoylamino)pentyl]triazol-4-yl]methylamino]-8-oxooctanoyl]phenyl]-8-oxooctanoyl]amino]methyl]triazol-1-yl]pentylcarbamoylamino]pentanedioic acid;tris(carbon dioxide)

C57H82N16O19 — CID 165107903

IUPAC(2S)-2-[5-[4-[[[8-[3-[4-(2-aminoethoxymethyl)triazol-1-yl]-5-[8-[[1-[(5S)-5-carboxy-5-(propylcarbamoylamino)pentyl]triazol-4-yl]methylamino]-8-oxooctanoyl]phenyl]-8-oxooctanoyl]amino]methyl]triazol-1-yl]pentylcarbamoylamino]pentanedioic acid;tris(carbon dioxide)
SMILESCCCNC(=O)N[C@@H](CCCCn1cc(CNC(=O)CCCCCCC(=O)c2cc(C(=O)CCCCCCC(=O)NCc3cn(CCCCCNC(=O)N[C@@H](CCC(=O)O)C(=O)O)nn3)cc(-n3cc(COCCN)nn3)c2)nn1)C(=O)O.O=C=O.O=C=O.O=C=O
InChIInChI=1S/C54H82N16O13.3CO2/c1-2-24-56-53(81)60-44(51(77)78)16-12-15-27-69-35-41(63-66-69)33-59-49(74)20-11-6-4-9-18-47(72)39-29-38(30-43(31-39)70-36-42(64-67-70)37-83-28-23-55)46(71)17-8-3-5-10-19-48(73)58-32-40-34-68(65-62-40)26-14-7-13-25-57-54(82)61-45(52(79)80)21-22-50(75)76;3*2-1-3/h29-31,34-36,44-45H,2-28,32-33,37,55H2,1H3,(H,58,73)(H,59,74)(H,75,76)(H,77,78)(H,79,80)(H2,56,60,81)(H2,57,61,82);;;/t44-,45-;;;/m0.../s1
InChIKeyZLNMCQSAKYLCQG-JBLJBUCMSA-N
MW1295.38 g/mol
LogP1.97
Rot. Bonds45

About (2S)-2-[5-[4-[[[8-[3-[4-(2-aminoethoxymethyl)triazol-1-yl]-5-[8-[[1-[(5S)-5-carboxy-5-(propylcarbamoylamino)pentyl]triazol-4-yl]methylamino]-8-oxooctanoyl]phenyl]-8-oxooctanoyl]amino]methyl]triazol-1-yl]pentylcarbamoylamino]pentanedioic acid;tris(carbon dioxide)

(2S)-2-[5-[4-[[[8-[3-[4-(2-aminoethoxymethyl)triazol-1-yl]-5-[8-[[1-[(5S)-5-carboxy-5-(propylcarbamoylamino)pentyl]triazol-4-yl]methylamino]-8-oxooctanoyl]phenyl]-8-oxooctanoyl]amino]methyl]triazol-1-yl]pentylcarbamoylamino]pentanedioic acid;tris(carbon dioxide) (PubChem CID 165107903) has the molecular formula C57H82N16O19 and a molecular weight of 1295.38 g/mol. Its IUPAC name is (2S)-2-[5-[4-[[[8-[3-[4-(2-aminoethoxymethyl)triazol-1-yl]-5-[8-[[1-[(5S)-5-carboxy-5-(propylcarbamoylamino)pentyl]triazol-4-yl]methylamino]-8-oxooctanoyl]phenyl]-8-oxooctanoyl]amino]methyl]triazol-1-yl]pentylcarbamoylamino]pentanedioic acid;tris(carbon dioxide).

Molecular Properties

Compound Name(2S)-2-[5-[4-[[[8-[3-[4-(2-aminoethoxymethyl)triazol-1-yl]-5-[8-[[1-[(5S)-5-carboxy-5-(propylcarbamoylamino)pentyl]triazol-4-yl]methylamino]-8-oxooctanoyl]phenyl]-8-oxooctanoyl]amino]methyl]triazol-1-yl]pentylcarbamoylamino]pentanedioic acid;tris(carbon dioxide)
PubChem CID165107903
Molecular FormulaC57H82N16O19
Molecular Weight1295.38 g/mol
Exact Mass1294.59
IUPAC Name(2S)-2-[5-[4-[[[8-[3-[4-(2-aminoethoxymethyl)triazol-1-yl]-5-[8-[[1-[(5S)-5-carboxy-5-(propylcarbamoylamino)pentyl]triazol-4-yl]methylamino]-8-oxooctanoyl]phenyl]-8-oxooctanoyl]amino]methyl]triazol-1-yl]pentylcarbamoylamino]pentanedioic acid;tris(carbon dioxide)
SMILESCCCNC(=O)N[C@@H](CCCCn1cc(CNC(=O)CCCCCCC(=O)c2cc(C(=O)CCCCCCC(=O)NCc3cn(CCCCCNC(=O)N[C@@H](CCC(=O)O)C(=O)O)nn3)cc(-n3cc(COCCN)nn3)c2)nn1)C(=O)O.O=C=O.O=C=O.O=C=O
InChIInChI=1S/C54H82N16O13.3CO2/c1-2-24-56-53(81)60-44(51(77)78)16-12-15-27-69-35-41(63-66-69)33-59-49(74)20-11-6-4-9-18-47(72)39-29-38(30-43(31-39)70-36-42(64-67-70)37-83-28-23-55)46(71)17-8-3-5-10-19-48(73)58-32-40-34-68(65-62-40)26-14-7-13-25-57-54(82)61-45(52(79)80)21-22-50(75)76;3*2-1-3/h29-31,34-36,44-45H,2-28,32-33,37,55H2,1H3,(H,58,73)(H,59,74)(H,75,76)(H,77,78)(H,79,80)(H2,56,60,81)(H2,57,61,82);;;/t44-,45-;;;/m0.../s1
InChIKeyZLNMCQSAKYLCQG-JBLJBUCMSA-N
XLogP1.97
TPSA516.30 Ų
H-Bond Donors10
H-Bond Acceptors26
Rotatable Bonds45
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001295.38
LogP ≤ 51.97
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze (2S)-2-[5-[4-[[[8-[3-[4-(2-aminoethoxymethyl)triazol-1-yl]-5-[8-[[1-[(5S)-5-carboxy-5-(propylcarbamoylamino)pentyl]triazol-4-yl]methylamino]-8-oxooctanoyl]phenyl]-8-oxooctanoyl]amino]methyl]triazol-1-yl]pentylcarbamoylamino]pentanedioic acid;tris(carbon dioxide) with MolForge

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Related Compounds

tris(carbon dioxide);ditert-butyl (2S)-2-[[(3S)-7-[4-[[[8-[3-azido-5-[8-[[1-[(5S)-6-[(2-methylpropan-2-yl)oxy]-6-oxo-5-[[(3S)-2,2,6,6-tetramethylheptan-3-yl]carbamoylamino]hexyl]triazol-4-yl]methylamino]-8-oxooctanoyl]phenyl]-8-oxooctanoyl]amino]methyl]triazol-1-yl]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate
CID 165049012
6-[4-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-2-(tetradecanoylamino)hexanoic acid
CID 122551402
2-[[1-carboxy-5-[[2-[[4-carboxy-2-[[2-[[4-carboxy-2-[[2-[[4-carboxy-2-[5-[4-[(pentanoylamino)methyl]triazol-1-yl]pentanoylamino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 155322998
(2R)-2-[[(1S)-1-carboxy-5-(4-ethyltriazol-1-yl)pentyl]carbamoylamino]pentanedioic acid
CID 170047972
(2S)-2-[[(1R)-1-formyloxy-5-[4-[2-(2-methoxyethoxy)ethoxymethyl]triazol-1-yl]pentyl]carbamoylamino]pentanedioic acid
CID 58078885
2-[[(1S)-1-carboxy-5-[[4-[3-[4-[[(5S)-5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]carbamoyl]piperazine-1-carbonyl]-5-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]piperazine-1-carbonyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 122631304
CID 58038762
CID 58038762
2-(hexadecanoylamino)-5-oxo-5-[2-[2-[2-[4-[2-(pentylcarbamoyloxy)ethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]pentanoic acid
CID 164970663
2-[[5-[4-[6-[[4-[2-[2-[2-[2-[(2-aminooxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]benzoyl]amino]hexyl]triazol-1-yl]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 144721884
ditert-butyl (2S)-2-[[(2S)-6-[4-[[8-[[(2S)-1-[[1-(2-aminoethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-8-oxooctoxy]methyl]triazol-1-yl]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 146234116
(2S)-2-[[(1R)-5-[[18-[1-(2-(18F)fluoroethyl)triazol-4-yl]-8,16-dioxooctadecanoyl]amino]-1-formyloxypentyl]carbamoylamino]pentanoic acid
CID 159237240
(2S)-2-[[5-[[8-[[5-[4-[[6-[(5-amino-1-carboxypentyl)amino]-5-[[3-[5-carboxy-5-[[8-[[5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]triazole-4-carbonyl]amino]-6-oxohexyl]carbamoyl]triazol-1-yl]-1-carboxypentyl]amino]-8-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 71586249

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-[4-[[[8-[3-[4-(2-aminoethoxymethyl)triazol-1-yl]-5-[8-[[1-[(5S)-5-carboxy-5-(propylcarbamoylamino)pentyl]triazol-4-yl]methylamino]-8-oxooctanoyl]phenyl]-8-oxooctanoyl]amino]methyl]triazol-1-yl]pentylcarbamoylamino]pentanedioic acid;tris(carbon dioxide)?
The IUPAC name of (2S)-2-[5-[4-[[[8-[3-[4-(2-aminoethoxymethyl)triazol-1-yl]-5-[8-[[1-[(5S)-5-carboxy-5-(propylcarbamoylamino)pentyl]triazol-4-yl]methylamino]-8-oxooctanoyl]phenyl]-8-oxooctanoyl]amino]methyl]triazol-1-yl]pentylcarbamoylamino]pentanedioic acid;tris(carbon dioxide) (CID 165107903) is (2S)-2-[5-[4-[[[8-[3-[4-(2-aminoethoxymethyl)triazol-1-yl]-5-[8-[[1-[(5S)-5-carboxy-5-(propylcarbamoylamino)pentyl]triazol-4-yl]methylamino]-8-oxooctanoyl]phenyl]-8-oxooctanoyl]amino]methyl]triazol-1-yl]pentylcarbamoylamino]pentanedioic acid;tris(carbon dioxide).
What is the SMILES notation for (2S)-2-[5-[4-[[[8-[3-[4-(2-aminoethoxymethyl)triazol-1-yl]-5-[8-[[1-[(5S)-5-carboxy-5-(propylcarbamoylamino)pentyl]triazol-4-yl]methylamino]-8-oxooctanoyl]phenyl]-8-oxooctanoyl]amino]methyl]triazol-1-yl]pentylcarbamoylamino]pentanedioic acid;tris(carbon dioxide)?
The canonical SMILES for (2S)-2-[5-[4-[[[8-[3-[4-(2-aminoethoxymethyl)triazol-1-yl]-5-[8-[[1-[(5S)-5-carboxy-5-(propylcarbamoylamino)pentyl]triazol-4-yl]methylamino]-8-oxooctanoyl]phenyl]-8-oxooctanoyl]amino]methyl]triazol-1-yl]pentylcarbamoylamino]pentanedioic acid;tris(carbon dioxide) is CCCNC(=O)N[C@@H](CCCCn1cc(CNC(=O)CCCCCCC(=O)c2cc(C(=O)CCCCCCC(=O)NCc3cn(CCCCCNC(=O)N[C@@H](CCC(=O)O)C(=O)O)nn3)cc(-n3cc(COCCN)nn3)c2)nn1)C(=O)O.O=C=O.O=C=O.O=C=O.
What is the InChIKey of (2S)-2-[5-[4-[[[8-[3-[4-(2-aminoethoxymethyl)triazol-1-yl]-5-[8-[[1-[(5S)-5-carboxy-5-(propylcarbamoylamino)pentyl]triazol-4-yl]methylamino]-8-oxooctanoyl]phenyl]-8-oxooctanoyl]amino]methyl]triazol-1-yl]pentylcarbamoylamino]pentanedioic acid;tris(carbon dioxide)?
The InChIKey is ZLNMCQSAKYLCQG-JBLJBUCMSA-N. The full InChI is InChI=1S/C54H82N16O13.3CO2/c1-2-24-56-53(81)60-44(51(77)78)16-12-15-27-69-35-41(63-66-69)33-59-49(74)20-11-6-4-9-18-47(72)39-29-38(30-43(31-39)70-36-42(64-67-70)37-83-28-23-55)46(71)17-8-3-5-10-19-48(73)58-32-40-34-68(65-62-40)26-14-7-13-25-57-54(82)61-45(52(79)80)21-22-50(75)76;3*2-1-3/h29-31,34-36,44-45H,2-28,32-33,37,55H2,1H3,(H,58,73)(H,59,74)(H,75,76)(H,77,78)(H,79,80)(H2,56,60,81)(H2,57,61,82);;;/t44-,45-;;;/m0.../s1.
What are the key properties of (2S)-2-[5-[4-[[[8-[3-[4-(2-aminoethoxymethyl)triazol-1-yl]-5-[8-[[1-[(5S)-5-carboxy-5-(propylcarbamoylamino)pentyl]triazol-4-yl]methylamino]-8-oxooctanoyl]phenyl]-8-oxooctanoyl]amino]methyl]triazol-1-yl]pentylcarbamoylamino]pentanedioic acid;tris(carbon dioxide)?
(2S)-2-[5-[4-[[[8-[3-[4-(2-aminoethoxymethyl)triazol-1-yl]-5-[8-[[1-[(5S)-5-carboxy-5-(propylcarbamoylamino)pentyl]triazol-4-yl]methylamino]-8-oxooctanoyl]phenyl]-8-oxooctanoyl]amino]methyl]triazol-1-yl]pentylcarbamoylamino]pentanedioic acid;tris(carbon dioxide) has a molecular weight of 1295.38 g/mol, XLogP of 1.97, 45 rotatable bonds, 10 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-[4-[[[8-[3-[4-(2-aminoethoxymethyl)triazol-1-yl]-5-[8-[[1-[(5S)-5-carboxy-5-(propylcarbamoylamino)pentyl]triazol-4-yl]methylamino]-8-oxooctanoyl]phenyl]-8-oxooctanoyl]amino]methyl]triazol-1-yl]pentylcarbamoylamino]pentanedioic acid;tris(carbon dioxide) is sourced from PubChem (CID 165107903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).