(2S)-2-[[(1S)-4-[8-[[(2S)-2-[[(2S)-2-amino-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]-6-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]hexanoyl]amino]octylamino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid

C59H96N16O21 — CID 138740032

IUPAC(2S)-2-[[(1S)-4-[8-[[(2S)-2-[[(2S)-2-amino-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]-6-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]hexanoyl]amino]octylamino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid
SMILESN[C@@H](CCCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)N[C@@H](CCCCN(Cc1nccn1CC(=O)O)Cc1nccn1CC(=O)O)C(=O)NCCCCCCCCNC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C59H96N16O21/c60-41(11-5-9-18-64-48(77)35-69-25-27-70(36-50(80)81)29-31-72(38-52(84)85)32-30-71(28-26-69)37-51(82)83)55(90)66-42(12-6-10-22-73(33-45-61-20-23-74(45)39-53(86)87)34-46-62-21-24-75(46)40-54(88)89)56(91)65-19-8-4-2-1-3-7-17-63-47(76)15-13-43(57(92)93)67-59(96)68-44(58(94)95)14-16-49(78)79/h20-21,23-24,41-44H,1-19,22,25-40,60H2,(H,63,76)(H,64,77)(H,65,91)(H,66,90)(H,78,79)(H,80,81)(H,82,83)(H,84,85)(H,86,87)(H,88,89)(H,92,93)(H,94,95)(H2,67,68,96)/t41-,42-,43-,44-/m0/s1
InChIKeyJPXZHZJFCPXAJX-ITMZJIMRSA-N
MW1365.51 g/mol
LogP-2.58
Rot. Bonds48

About (2S)-2-[[(1S)-4-[8-[[(2S)-2-[[(2S)-2-amino-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]-6-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]hexanoyl]amino]octylamino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1S)-4-[8-[[(2S)-2-[[(2S)-2-amino-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]-6-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]hexanoyl]amino]octylamino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid (PubChem CID 138740032) has the molecular formula C59H96N16O21 and a molecular weight of 1365.51 g/mol. Its IUPAC name is (2S)-2-[[(1S)-4-[8-[[(2S)-2-[[(2S)-2-amino-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]-6-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]hexanoyl]amino]octylamino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-4-[8-[[(2S)-2-[[(2S)-2-amino-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]-6-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]hexanoyl]amino]octylamino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid
PubChem CID138740032
Molecular FormulaC59H96N16O21
Molecular Weight1365.51 g/mol
Exact Mass1364.69
IUPAC Name(2S)-2-[[(1S)-4-[8-[[(2S)-2-[[(2S)-2-amino-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]-6-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]hexanoyl]amino]octylamino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid
SMILESN[C@@H](CCCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)N[C@@H](CCCCN(Cc1nccn1CC(=O)O)Cc1nccn1CC(=O)O)C(=O)NCCCCCCCCNC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C59H96N16O21/c60-41(11-5-9-18-64-48(77)35-69-25-27-70(36-50(80)81)29-31-72(38-52(84)85)32-30-71(28-26-69)37-51(82)83)55(90)66-42(12-6-10-22-73(33-45-61-20-23-74(45)39-53(86)87)34-46-62-21-24-75(46)40-54(88)89)56(91)65-19-8-4-2-1-3-7-17-63-47(76)15-13-43(57(92)93)67-59(96)68-44(58(94)95)14-16-49(78)79/h20-21,23-24,41-44H,1-19,22,25-40,60H2,(H,63,76)(H,64,77)(H,65,91)(H,66,90)(H,78,79)(H,80,81)(H,82,83)(H,84,85)(H,86,87)(H,88,89)(H,92,93)(H,94,95)(H2,67,68,96)/t41-,42-,43-,44-/m0/s1
InChIKeyJPXZHZJFCPXAJX-ITMZJIMRSA-N
XLogP-2.58
TPSA533.79 Ų
H-Bond Donors15
H-Bond Acceptors23
Rotatable Bonds48
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001365.51
LogP ≤ 5-2.58
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(1S)-4-[8-[[(2S)-2-[[(2S)-2-amino-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]-6-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]hexanoyl]amino]octylamino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid with MolForge

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Launch Full Analysis

Related Compounds

6-[6-[[2-[[2-amino-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]-6-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]hexanoyl]amino]hexanoylamino]-2-(carboxymethylcarbamoylamino)hexanoic acid
CID 138740124
(2S)-2-[[(1S)-5-[11-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]undecanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;rhenium
CID 59408612
(2S)-2-[[(1S)-6-[[(2S)-2-amino-6-[bis[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]hexanoyl]amino]-1-carboxyhexyl]carbamoylamino]pentanedioic acid
CID 155279218
(2S)-2-[[(1S)-5-[3-[2-[5-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]pentoxy]ethoxy]propanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;carbon monoxide;rhenium
CID 162301141
2-[[5-[6-[[4-[[3-[3-[[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]propyl]-1,2-dihydrotriazol-5-yl]methoxy]phenyl]methyl-[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]hexanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 138526727
(2S)-2-[[(1S)-5-[3-[2-[2-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]ethoxy]ethoxy]propanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;methanone;rhenium
CID 140645277
6-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]-2-[[4-carboxy-1-oxo-1-(4-sulfamoylanilino)butan-2-yl]carbamoylamino]hexanoic acid
CID 77408736
(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
(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
2-[4-[2-[[(5S,8R)-5-amino-12-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]-6-oxo-8-(pentylcarbamoyl)dodecyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;(2S)-2-[[(1S)-5-[6-[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl-[[4-[[1-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]triazol-4-yl]methoxy]phenyl]methyl]amino]hexanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;tris(carbon dioxide);(2S)-2-[[(1S)-1-carboxy-5-[6-[[1-[2-[(1-carboxy-2-methylpropan-2-yl)amino]-2-oxoethyl]imidazol-2-yl]methyl-[[4-[[1-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]triazol-4-yl]methoxy]phenyl]methyl]amino]hexanoylamino]pentyl]carbamoylamino]pentanedioic acid;3-[[2-[[2-[2-[[[6-[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-6-oxohexyl]-[[4-[[1-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]triazol-4-yl]methoxy]phenyl]methyl]amino]methyl]imidazol-1-yl]acetyl]-[2-[(1,3-dicarboxy-2-methylpropan-2-yl)amino]-2-oxoethyl]amino]acetyl]amino]-3-(carboxymethyl)pentanedioic acid;(2S)-2-[[(1S)-1-carboxypentyl]carbamoylamino]pentanedioic acid;yttrium
CID 158915912
2-[[1-carboxy-5-[8-[[2-[[2-[[2-[4-[2-[[1-[[1-[[8-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-8-oxooctyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]octanoylamino]pentyl]carbamoylamino]pentanedioic acid
CID 176590270
2-[2-[[[1-(carboxymethyl)imidazol-2-yl]methyl-[5-[4-(propylcarbamoylamino)butanoylamino]pentyl]amino]methyl]imidazol-1-yl]acetic acid
CID 175913928

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-4-[8-[[(2S)-2-[[(2S)-2-amino-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]-6-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]hexanoyl]amino]octylamino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(1S)-4-[8-[[(2S)-2-[[(2S)-2-amino-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]-6-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]hexanoyl]amino]octylamino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid (CID 138740032) is (2S)-2-[[(1S)-4-[8-[[(2S)-2-[[(2S)-2-amino-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]-6-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]hexanoyl]amino]octylamino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(1S)-4-[8-[[(2S)-2-[[(2S)-2-amino-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]-6-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]hexanoyl]amino]octylamino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(1S)-4-[8-[[(2S)-2-[[(2S)-2-amino-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]-6-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]hexanoyl]amino]octylamino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid is N[C@@H](CCCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)N[C@@H](CCCCN(Cc1nccn1CC(=O)O)Cc1nccn1CC(=O)O)C(=O)NCCCCCCCCNC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(1S)-4-[8-[[(2S)-2-[[(2S)-2-amino-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]-6-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]hexanoyl]amino]octylamino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid?
The InChIKey is JPXZHZJFCPXAJX-ITMZJIMRSA-N. The full InChI is InChI=1S/C59H96N16O21/c60-41(11-5-9-18-64-48(77)35-69-25-27-70(36-50(80)81)29-31-72(38-52(84)85)32-30-71(28-26-69)37-51(82)83)55(90)66-42(12-6-10-22-73(33-45-61-20-23-74(45)39-53(86)87)34-46-62-21-24-75(46)40-54(88)89)56(91)65-19-8-4-2-1-3-7-17-63-47(76)15-13-43(57(92)93)67-59(96)68-44(58(94)95)14-16-49(78)79/h20-21,23-24,41-44H,1-19,22,25-40,60H2,(H,63,76)(H,64,77)(H,65,91)(H,66,90)(H,78,79)(H,80,81)(H,82,83)(H,84,85)(H,86,87)(H,88,89)(H,92,93)(H,94,95)(H2,67,68,96)/t41-,42-,43-,44-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-4-[8-[[(2S)-2-[[(2S)-2-amino-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]-6-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]hexanoyl]amino]octylamino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid?
(2S)-2-[[(1S)-4-[8-[[(2S)-2-[[(2S)-2-amino-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]-6-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]hexanoyl]amino]octylamino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid has a molecular weight of 1365.51 g/mol, XLogP of -2.58, 48 rotatable bonds, 15 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-4-[8-[[(2S)-2-[[(2S)-2-amino-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]-6-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]hexanoyl]amino]octylamino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 138740032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).