bis(carbon dioxide);(2S)-2-[[(1S)-1-carboxy-5-[11-[4-[4-[carboxymethyl(methyl)amino]-6-[4-[[1,7,10-tris(carboxymethyl)-4-methyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]undecanoylamino]pentyl]carbamoylamino]pentanedioic acid

C57H88N14O20 — CID 163932759

IUPACbis(carbon dioxide);(2S)-2-[[(1S)-1-carboxy-5-[11-[4-[4-[carboxymethyl(methyl)amino]-6-[4-[[1,7,10-tris(carboxymethyl)-4-methyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]undecanoylamino]pentyl]carbamoylamino]pentanedioic acid
SMILESCN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)C(Cc2ccc(Nc3nc(N(C)CC(=O)O)nc(N4CCN(CCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)CC4)n3)cc2)C1.O=C=O.O=C=O
InChIInChI=1S/C55H88N14O16.2CO2/c1-63-23-24-66(36-47(75)76)25-26-67(37-48(77)78)29-32-69(38-49(79)80)41(34-63)33-39-15-17-40(18-16-39)57-52-60-53(64(2)35-46(73)74)62-54(61-52)68-30-27-65(28-31-68)22-12-8-6-4-3-5-7-9-14-44(70)56-21-11-10-13-42(50(81)82)58-55(85)59-43(51(83)84)19-20-45(71)72;2*2-1-3/h15-18,41-43H,3-14,19-38H2,1-2H3,(H,56,70)(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H2,58,59,85)(H,57,60,61,62);;/t41?,42-,43-;;/m0../s1
InChIKeyRKCAADJRGQQLCB-CKSHSZRNSA-N
MW1289.41 g/mol
LogP-0.02
Rot. Bonds37

About bis(carbon dioxide);(2S)-2-[[(1S)-1-carboxy-5-[11-[4-[4-[carboxymethyl(methyl)amino]-6-[4-[[1,7,10-tris(carboxymethyl)-4-methyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]undecanoylamino]pentyl]carbamoylamino]pentanedioic acid

bis(carbon dioxide);(2S)-2-[[(1S)-1-carboxy-5-[11-[4-[4-[carboxymethyl(methyl)amino]-6-[4-[[1,7,10-tris(carboxymethyl)-4-methyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]undecanoylamino]pentyl]carbamoylamino]pentanedioic acid (PubChem CID 163932759) has the molecular formula C57H88N14O20 and a molecular weight of 1289.41 g/mol. Its IUPAC name is bis(carbon dioxide);(2S)-2-[[(1S)-1-carboxy-5-[11-[4-[4-[carboxymethyl(methyl)amino]-6-[4-[[1,7,10-tris(carboxymethyl)-4-methyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]undecanoylamino]pentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Namebis(carbon dioxide);(2S)-2-[[(1S)-1-carboxy-5-[11-[4-[4-[carboxymethyl(methyl)amino]-6-[4-[[1,7,10-tris(carboxymethyl)-4-methyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]undecanoylamino]pentyl]carbamoylamino]pentanedioic acid
PubChem CID163932759
Molecular FormulaC57H88N14O20
Molecular Weight1289.41 g/mol
Exact Mass1288.63
IUPAC Namebis(carbon dioxide);(2S)-2-[[(1S)-1-carboxy-5-[11-[4-[4-[carboxymethyl(methyl)amino]-6-[4-[[1,7,10-tris(carboxymethyl)-4-methyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]undecanoylamino]pentyl]carbamoylamino]pentanedioic acid
SMILESCN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)C(Cc2ccc(Nc3nc(N(C)CC(=O)O)nc(N4CCN(CCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)CC4)n3)cc2)C1.O=C=O.O=C=O
InChIInChI=1S/C55H88N14O16.2CO2/c1-63-23-24-66(36-47(75)76)25-26-67(37-48(77)78)29-32-69(38-49(79)80)41(34-63)33-39-15-17-40(18-16-39)57-52-60-53(64(2)35-46(73)74)62-54(61-52)68-30-27-65(28-31-68)22-12-8-6-4-3-5-7-9-14-44(70)56-21-11-10-13-42(50(81)82)58-55(85)59-43(51(83)84)19-20-45(71)72;2*2-1-3/h15-18,41-43H,3-14,19-38H2,1-2H3,(H,56,70)(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H2,58,59,85)(H,57,60,61,62);;/t41?,42-,43-;;/m0../s1
InChIKeyRKCAADJRGQQLCB-CKSHSZRNSA-N
XLogP-0.02
TPSA472.99 Ų
H-Bond Donors11
H-Bond Acceptors24
Rotatable Bonds37
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001289.41
LogP ≤ 5-0.02
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze bis(carbon dioxide);(2S)-2-[[(1S)-1-carboxy-5-[11-[4-[4-[carboxymethyl(methyl)amino]-6-[4-[[1,7,10-tris(carboxymethyl)-4-methyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]undecanoylamino]pentyl]carbamoylamino]pentanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[[(1S)-5-[11-[4-[4-[4-(3-aminopropyl)piperazin-1-yl]-6-[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]undecanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;lutetium(3+)
CID 138597230
(2S)-2-[[(1S)-5-[11-[4-[4-[4-[[1,4-bis(carboxymethyl)-7,10-diethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-6-piperidin-1-yl-1,3,5-triazin-2-yl]piperazin-1-yl]undecanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 138630884
2-(carboxymethylcarbamoylamino)-6-[11-[4-[4-[4-(carboxymethyl)piperazin-1-yl]-6-[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]undecanoylamino]hexanoic acid
CID 166943518
2-[[1-carboxy-5-[8-[[4-[4-[[4-carboxy-1,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]octanoylamino]pentyl]carbamoylamino]pentanedioic acid
CID 138597223
(2S)-2-[[(1S)-1-carboxy-5-[11-[4-[4-[2-(2-propoxyethoxy)ethylamino]-6-[[4-[[1,7,10-tris(carboxymethyl)-4-methyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]methyl]-1,3,5-triazin-2-yl]piperazin-1-yl]undecanoylamino]pentyl]carbamoylamino]pentanedioic acid
CID 158120464
(2S)-6-[11-[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]undecanoylamino]-2-(carboxymethylcarbamoylamino)hexanoic acid
CID 137482529
(2S)-2-[[(1S)-5-[11-[4-[4-[4-[[1,4-bis(carboxymethyl)-7,10-diethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-6-[[(1S)-5-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]-1-carboxypentyl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]undecanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 138630903
(2S)-2-[[(1S)-1-carboxy-5-[8-[[4-morpholin-4-yl-6-[4-[[1,4,7-tris(carboxymethyl)-10-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-1,3,5-triazin-2-yl]amino]octanoylamino]pentyl]carbamoylamino]pentanedioic acid
CID 137482526
(2S)-2-[[(1S)-1-carboxy-5-[8-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]octanoylamino]pentyl]carbamoylamino]pentanedioic acid;lutetium(3+)
CID 71494107
(2S)-2-[[(1S)-5-[11-[4-[4-[4-(3-aminopropyl)piperazin-1-yl]-6-[4-[2,3-bis[2-aminoethyl(carboxymethyl)amino]propyl]anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]undecanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 134388474
(2S)-2-[[11-[4-[4-[[(1S)-5-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]-1-carboxypentyl]amino]-6-[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]undecanoylamino]carbamoylamino]pentanedioic acid
CID 134388446
2-[[1-carboxy-5-[[8-[[1-carboxy-5-[[3-phenyl-2-[[4-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]carbamothioylamino]propanoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 91020384

Frequently Asked Questions

What is the IUPAC name of bis(carbon dioxide);(2S)-2-[[(1S)-1-carboxy-5-[11-[4-[4-[carboxymethyl(methyl)amino]-6-[4-[[1,7,10-tris(carboxymethyl)-4-methyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]undecanoylamino]pentyl]carbamoylamino]pentanedioic acid?
The IUPAC name of bis(carbon dioxide);(2S)-2-[[(1S)-1-carboxy-5-[11-[4-[4-[carboxymethyl(methyl)amino]-6-[4-[[1,7,10-tris(carboxymethyl)-4-methyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]undecanoylamino]pentyl]carbamoylamino]pentanedioic acid (CID 163932759) is bis(carbon dioxide);(2S)-2-[[(1S)-1-carboxy-5-[11-[4-[4-[carboxymethyl(methyl)amino]-6-[4-[[1,7,10-tris(carboxymethyl)-4-methyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]undecanoylamino]pentyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for bis(carbon dioxide);(2S)-2-[[(1S)-1-carboxy-5-[11-[4-[4-[carboxymethyl(methyl)amino]-6-[4-[[1,7,10-tris(carboxymethyl)-4-methyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]undecanoylamino]pentyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for bis(carbon dioxide);(2S)-2-[[(1S)-1-carboxy-5-[11-[4-[4-[carboxymethyl(methyl)amino]-6-[4-[[1,7,10-tris(carboxymethyl)-4-methyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]undecanoylamino]pentyl]carbamoylamino]pentanedioic acid is CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)C(Cc2ccc(Nc3nc(N(C)CC(=O)O)nc(N4CCN(CCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)CC4)n3)cc2)C1.O=C=O.O=C=O.
What is the InChIKey of bis(carbon dioxide);(2S)-2-[[(1S)-1-carboxy-5-[11-[4-[4-[carboxymethyl(methyl)amino]-6-[4-[[1,7,10-tris(carboxymethyl)-4-methyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]undecanoylamino]pentyl]carbamoylamino]pentanedioic acid?
The InChIKey is RKCAADJRGQQLCB-CKSHSZRNSA-N. The full InChI is InChI=1S/C55H88N14O16.2CO2/c1-63-23-24-66(36-47(75)76)25-26-67(37-48(77)78)29-32-69(38-49(79)80)41(34-63)33-39-15-17-40(18-16-39)57-52-60-53(64(2)35-46(73)74)62-54(61-52)68-30-27-65(28-31-68)22-12-8-6-4-3-5-7-9-14-44(70)56-21-11-10-13-42(50(81)82)58-55(85)59-43(51(83)84)19-20-45(71)72;2*2-1-3/h15-18,41-43H,3-14,19-38H2,1-2H3,(H,56,70)(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H2,58,59,85)(H,57,60,61,62);;/t41?,42-,43-;;/m0../s1.
What are the key properties of bis(carbon dioxide);(2S)-2-[[(1S)-1-carboxy-5-[11-[4-[4-[carboxymethyl(methyl)amino]-6-[4-[[1,7,10-tris(carboxymethyl)-4-methyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]undecanoylamino]pentyl]carbamoylamino]pentanedioic acid?
bis(carbon dioxide);(2S)-2-[[(1S)-1-carboxy-5-[11-[4-[4-[carboxymethyl(methyl)amino]-6-[4-[[1,7,10-tris(carboxymethyl)-4-methyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]undecanoylamino]pentyl]carbamoylamino]pentanedioic acid has a molecular weight of 1289.41 g/mol, XLogP of -0.02, 37 rotatable bonds, 11 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for bis(carbon dioxide);(2S)-2-[[(1S)-1-carboxy-5-[11-[4-[4-[carboxymethyl(methyl)amino]-6-[4-[[1,7,10-tris(carboxymethyl)-4-methyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]undecanoylamino]pentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 163932759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).