(2S)-2-[[(E)-1-carboxy-5-[11-[4-[4-[4-(carboxymethyl)piperazin-1-yl]-6-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]cyclohexa-1,3-dien-1-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]undecanoylamino]pent-1-enyl]carbamoylamino]pentanedioic acid

C59H93N15O18 — CID 163595147

IUPAC(2S)-2-[[(E)-1-carboxy-5-[11-[4-[4-[4-(carboxymethyl)piperazin-1-yl]-6-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]cyclohexa-1,3-dien-1-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]undecanoylamino]pent-1-enyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)N/C(=C/CCCNC(=O)CCCCCCCCCCN1CCN(c2nc(NC3=CC=C(CC4CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCN4CC(=O)O)CC3)nc(N3CCN(CC(=O)O)CC3)n2)CC1)C(=O)O)C(=O)O
InChIInChI=1S/C59H93N15O18/c75-47(60-19-9-8-11-45(54(88)89)62-59(92)63-46(55(90)91)17-18-48(76)77)12-7-5-3-1-2-4-6-10-20-67-25-30-72(31-26-67)57-64-56(65-58(66-57)73-32-27-70(28-33-73)39-51(82)83)61-43-15-13-42(14-16-43)35-44-36-71(40-52(84)85)24-23-68(37-49(78)79)21-22-69(38-50(80)81)29-34-74(44)41-53(86)87/h11,13,15,44,46H,1-10,12,14,16-41H2,(H,60,75)(H,76,77)(H,78,79)(H,80,81)(H,82,83)(H,84,85)(H,86,87)(H,88,89)(H,90,91)(H2,62,63,92)(H,61,64,65,66)/b45-11+/t44?,46-/m0/s1
InChIKeyGSUGVWCESJHGTL-RHDBBQMBSA-N
MW1300.48 g/mol
LogP0.53
Rot. Bonds38

About (2S)-2-[[(E)-1-carboxy-5-[11-[4-[4-[4-(carboxymethyl)piperazin-1-yl]-6-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]cyclohexa-1,3-dien-1-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]undecanoylamino]pent-1-enyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(E)-1-carboxy-5-[11-[4-[4-[4-(carboxymethyl)piperazin-1-yl]-6-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]cyclohexa-1,3-dien-1-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]undecanoylamino]pent-1-enyl]carbamoylamino]pentanedioic acid (PubChem CID 163595147) has the molecular formula C59H93N15O18 and a molecular weight of 1300.48 g/mol. Its IUPAC name is (2S)-2-[[(E)-1-carboxy-5-[11-[4-[4-[4-(carboxymethyl)piperazin-1-yl]-6-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]cyclohexa-1,3-dien-1-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]undecanoylamino]pent-1-enyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(E)-1-carboxy-5-[11-[4-[4-[4-(carboxymethyl)piperazin-1-yl]-6-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]cyclohexa-1,3-dien-1-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]undecanoylamino]pent-1-enyl]carbamoylamino]pentanedioic acid
PubChem CID163595147
Molecular FormulaC59H93N15O18
Molecular Weight1300.48 g/mol
Exact Mass1299.68
IUPAC Name(2S)-2-[[(E)-1-carboxy-5-[11-[4-[4-[4-(carboxymethyl)piperazin-1-yl]-6-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]cyclohexa-1,3-dien-1-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]undecanoylamino]pent-1-enyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)N/C(=C/CCCNC(=O)CCCCCCCCCCN1CCN(c2nc(NC3=CC=C(CC4CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCN4CC(=O)O)CC3)nc(N3CCN(CC(=O)O)CC3)n2)CC1)C(=O)O)C(=O)O
InChIInChI=1S/C59H93N15O18/c75-47(60-19-9-8-11-45(54(88)89)62-59(92)63-46(55(90)91)17-18-48(76)77)12-7-5-3-1-2-4-6-10-20-67-25-30-72(31-26-67)57-64-56(65-58(66-57)73-32-27-70(28-33-73)39-51(82)83)61-43-15-13-42(14-16-43)35-44-36-71(40-52(84)85)24-23-68(37-49(78)79)21-22-69(38-50(80)81)29-34-74(44)41-53(86)87/h11,13,15,44,46H,1-10,12,14,16-41H2,(H,60,75)(H,76,77)(H,78,79)(H,80,81)(H,82,83)(H,84,85)(H,86,87)(H,88,89)(H,90,91)(H2,62,63,92)(H,61,64,65,66)/b45-11+/t44?,46-/m0/s1
InChIKeyGSUGVWCESJHGTL-RHDBBQMBSA-N
XLogP0.53
TPSA445.25 Ų
H-Bond Donors12
H-Bond Acceptors22
Rotatable Bonds38
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001300.48
LogP ≤ 50.53
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2S)-2-[[(E)-1-carboxy-5-[11-[4-[4-[4-(carboxymethyl)piperazin-1-yl]-6-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]cyclohexa-1,3-dien-1-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]undecanoylamino]pent-1-enyl]carbamoylamino]pentanedioic acid with MolForge

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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
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
(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
(2S)-2-[[(1S)-1-carboxy-5-[8-[[4-[[8-[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-8-oxooctyl]amino]-6-[[6-methyl-4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]cyclohexa-1,3-dien-1-yl]amino]-1,3,5-triazin-2-yl]amino]octanoylamino]pentyl]carbamoylamino]pentanedioic acid
CID 139542269
(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)-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
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
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)-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-[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)-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-[[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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(E)-1-carboxy-5-[11-[4-[4-[4-(carboxymethyl)piperazin-1-yl]-6-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]cyclohexa-1,3-dien-1-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]undecanoylamino]pent-1-enyl]carbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(E)-1-carboxy-5-[11-[4-[4-[4-(carboxymethyl)piperazin-1-yl]-6-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]cyclohexa-1,3-dien-1-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]undecanoylamino]pent-1-enyl]carbamoylamino]pentanedioic acid (CID 163595147) is (2S)-2-[[(E)-1-carboxy-5-[11-[4-[4-[4-(carboxymethyl)piperazin-1-yl]-6-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]cyclohexa-1,3-dien-1-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]undecanoylamino]pent-1-enyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(E)-1-carboxy-5-[11-[4-[4-[4-(carboxymethyl)piperazin-1-yl]-6-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]cyclohexa-1,3-dien-1-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]undecanoylamino]pent-1-enyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(E)-1-carboxy-5-[11-[4-[4-[4-(carboxymethyl)piperazin-1-yl]-6-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]cyclohexa-1,3-dien-1-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]undecanoylamino]pent-1-enyl]carbamoylamino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)N/C(=C/CCCNC(=O)CCCCCCCCCCN1CCN(c2nc(NC3=CC=C(CC4CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCN4CC(=O)O)CC3)nc(N3CCN(CC(=O)O)CC3)n2)CC1)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(E)-1-carboxy-5-[11-[4-[4-[4-(carboxymethyl)piperazin-1-yl]-6-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]cyclohexa-1,3-dien-1-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]undecanoylamino]pent-1-enyl]carbamoylamino]pentanedioic acid?
The InChIKey is GSUGVWCESJHGTL-RHDBBQMBSA-N. The full InChI is InChI=1S/C59H93N15O18/c75-47(60-19-9-8-11-45(54(88)89)62-59(92)63-46(55(90)91)17-18-48(76)77)12-7-5-3-1-2-4-6-10-20-67-25-30-72(31-26-67)57-64-56(65-58(66-57)73-32-27-70(28-33-73)39-51(82)83)61-43-15-13-42(14-16-43)35-44-36-71(40-52(84)85)24-23-68(37-49(78)79)21-22-69(38-50(80)81)29-34-74(44)41-53(86)87/h11,13,15,44,46H,1-10,12,14,16-41H2,(H,60,75)(H,76,77)(H,78,79)(H,80,81)(H,82,83)(H,84,85)(H,86,87)(H,88,89)(H,90,91)(H2,62,63,92)(H,61,64,65,66)/b45-11+/t44?,46-/m0/s1.
What are the key properties of (2S)-2-[[(E)-1-carboxy-5-[11-[4-[4-[4-(carboxymethyl)piperazin-1-yl]-6-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]cyclohexa-1,3-dien-1-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]undecanoylamino]pent-1-enyl]carbamoylamino]pentanedioic acid?
(2S)-2-[[(E)-1-carboxy-5-[11-[4-[4-[4-(carboxymethyl)piperazin-1-yl]-6-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]cyclohexa-1,3-dien-1-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]undecanoylamino]pent-1-enyl]carbamoylamino]pentanedioic acid has a molecular weight of 1300.48 g/mol, XLogP of 0.53, 38 rotatable bonds, 12 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(E)-1-carboxy-5-[11-[4-[4-[4-(carboxymethyl)piperazin-1-yl]-6-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]cyclohexa-1,3-dien-1-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]undecanoylamino]pent-1-enyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 163595147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).