(2R)-2-[[(1R)-5-[[4-[[[4-[3-[(2-amino-2-oxoethyl)amino]-2-[(2-amino-2-oxoethyl)-[2-[(2-amino-2-oxoethyl)-[2-[(2-amino-2-oxoethyl)amino]ethyl]amino]ethyl]amino]propyl]phenyl]carbamothioylamino]methyl]cyclohexanecarbonyl]-[(4-iodophenyl)methyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid

C49H74IN13O12S — CID 130470772

IUPAC(2R)-2-[[(1R)-5-[[4-[[[4-[3-[(2-amino-2-oxoethyl)amino]-2-[(2-amino-2-oxoethyl)-[2-[(2-amino-2-oxoethyl)-[2-[(2-amino-2-oxoethyl)amino]ethyl]amino]ethyl]amino]propyl]phenyl]carbamothioylamino]methyl]cyclohexanecarbonyl]-[(4-iodophenyl)methyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
SMILESNC(=O)CNCCN(CCN(CC(N)=O)C(CNCC(N)=O)Cc1ccc(NC(=S)NCC2CCC(C(=O)N(CCCC[C@@H](NC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O)Cc3ccc(I)cc3)CC2)cc1)CC(N)=O
InChIInChI=1S/C49H74IN13O12S/c50-35-12-6-33(7-13-35)28-63(19-2-1-3-38(46(71)72)59-48(75)60-39(47(73)74)16-17-44(68)69)45(70)34-10-4-32(5-11-34)24-57-49(76)58-36-14-8-31(9-15-36)23-37(25-56-27-41(52)65)62(30-43(54)67)22-21-61(29-42(53)66)20-18-55-26-40(51)64/h6-9,12-15,32,34,37-39,55-56H,1-5,10-11,16-30H2,(H2,51,64)(H2,52,65)(H2,53,66)(H2,54,67)(H,68,69)(H,71,72)(H,73,74)(H2,57,58,76)(H2,59,60,75)/t32?,34?,37?,38-,39-/m1/s1
InChIKeyVGKNNXAXYZMCEA-DCHPLVEXSA-N
MW1196.18 g/mol
LogP-0.71
Rot. Bonds37

About (2R)-2-[[(1R)-5-[[4-[[[4-[3-[(2-amino-2-oxoethyl)amino]-2-[(2-amino-2-oxoethyl)-[2-[(2-amino-2-oxoethyl)-[2-[(2-amino-2-oxoethyl)amino]ethyl]amino]ethyl]amino]propyl]phenyl]carbamothioylamino]methyl]cyclohexanecarbonyl]-[(4-iodophenyl)methyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid

(2R)-2-[[(1R)-5-[[4-[[[4-[3-[(2-amino-2-oxoethyl)amino]-2-[(2-amino-2-oxoethyl)-[2-[(2-amino-2-oxoethyl)-[2-[(2-amino-2-oxoethyl)amino]ethyl]amino]ethyl]amino]propyl]phenyl]carbamothioylamino]methyl]cyclohexanecarbonyl]-[(4-iodophenyl)methyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid (PubChem CID 130470772) has the molecular formula C49H74IN13O12S and a molecular weight of 1196.18 g/mol. Its IUPAC name is (2R)-2-[[(1R)-5-[[4-[[[4-[3-[(2-amino-2-oxoethyl)amino]-2-[(2-amino-2-oxoethyl)-[2-[(2-amino-2-oxoethyl)-[2-[(2-amino-2-oxoethyl)amino]ethyl]amino]ethyl]amino]propyl]phenyl]carbamothioylamino]methyl]cyclohexanecarbonyl]-[(4-iodophenyl)methyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2R)-2-[[(1R)-5-[[4-[[[4-[3-[(2-amino-2-oxoethyl)amino]-2-[(2-amino-2-oxoethyl)-[2-[(2-amino-2-oxoethyl)-[2-[(2-amino-2-oxoethyl)amino]ethyl]amino]ethyl]amino]propyl]phenyl]carbamothioylamino]methyl]cyclohexanecarbonyl]-[(4-iodophenyl)methyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
PubChem CID130470772
Molecular FormulaC49H74IN13O12S
Molecular Weight1196.18 g/mol
Exact Mass1195.43
IUPAC Name(2R)-2-[[(1R)-5-[[4-[[[4-[3-[(2-amino-2-oxoethyl)amino]-2-[(2-amino-2-oxoethyl)-[2-[(2-amino-2-oxoethyl)-[2-[(2-amino-2-oxoethyl)amino]ethyl]amino]ethyl]amino]propyl]phenyl]carbamothioylamino]methyl]cyclohexanecarbonyl]-[(4-iodophenyl)methyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
SMILESNC(=O)CNCCN(CCN(CC(N)=O)C(CNCC(N)=O)Cc1ccc(NC(=S)NCC2CCC(C(=O)N(CCCC[C@@H](NC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O)Cc3ccc(I)cc3)CC2)cc1)CC(N)=O
InChIInChI=1S/C49H74IN13O12S/c50-35-12-6-33(7-13-35)28-63(19-2-1-3-38(46(71)72)59-48(75)60-39(47(73)74)16-17-44(68)69)45(70)34-10-4-32(5-11-34)24-57-49(76)58-36-14-8-31(9-15-36)23-37(25-56-27-41(52)65)62(30-43(54)67)22-21-61(29-42(53)66)20-18-55-26-40(51)64/h6-9,12-15,32,34,37-39,55-56H,1-5,10-11,16-30H2,(H2,51,64)(H2,52,65)(H2,53,66)(H2,54,67)(H,68,69)(H,71,72)(H,73,74)(H2,57,58,76)(H2,59,60,75)/t32?,34?,37?,38-,39-/m1/s1
InChIKeyVGKNNXAXYZMCEA-DCHPLVEXSA-N
XLogP-0.71
TPSA400.30 Ų
H-Bond Donors13
H-Bond Acceptors14
Rotatable Bonds37
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001196.18
LogP ≤ 5-0.71
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (2R)-2-[[(1R)-5-[[4-[[[4-[3-[(2-amino-2-oxoethyl)amino]-2-[(2-amino-2-oxoethyl)-[2-[(2-amino-2-oxoethyl)-[2-[(2-amino-2-oxoethyl)amino]ethyl]amino]ethyl]amino]propyl]phenyl]carbamothioylamino]methyl]cyclohexanecarbonyl]-[(4-iodophenyl)methyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid with MolForge

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Related Compounds

(2R)-2-[[(1R)-5-[5-[[4-[3-[(2-amino-2-oxoethyl)amino]-2-[(2-amino-2-oxoethyl)-[2-[(2-amino-2-oxoethyl)-[2-[(2-amino-2-oxoethyl)amino]ethyl]amino]ethyl]amino]propyl]phenyl]carbamothioylamino]pentanoyl-[(4-bromophenyl)methyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 130470578
2-[[(1R)-1-carboxy-5-[[4-[[[4-carboxy-4-[2-(carboxymethylamino)ethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]butanoyl]amino]methyl]benzoyl]-[(4-iodophenyl)methyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 145374588
(2R)-2-[[(1R)-1-carboxy-5-[[4-[[5-[[2-[2-(carboxymethylamino)ethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]acetyl]amino]pentanoylamino]methyl]benzoyl]-[(4-iodophenyl)methyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 130470776
(2S)-2-[[(2S)-4-carboxy-1-(4-iodoanilino)-1-oxobutan-2-yl]carbamoylamino]-6-[(4-sulfamoylphenyl)carbamothioylamino]hexanoic acid
CID 89061903
(2S)-2-[[(1S)-5-[[2-[[4-[[[2-[2-aminoethyl-[2-[2-aminoethyl(carboxymethyl)amino]ethyl]amino]acetyl]amino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 166794657
2-[[2-[[2-[[4-[3-(carboxymethylamino)-2-[carboxymethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]propyl]benzoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 175622392
2-[[1-carboxy-5-[[4-oxo-4-[2-[[4-[[1,4,7,10-tetrakis(2-amino-2-oxoethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]ethylamino]butanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 123796444
(2S)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 155588234
(2S)-6-[[(2S)-2-[6-[[4-[2-amino-3-(ethylamino)propyl]phenyl]carbamothioylamino]hexanoylamino]-4-carboxybutanoyl]amino]-2-(carboxymethylcarbamoylamino)hexanoic acid
CID 138741147
(2S)-2-[[2-[[2-[[(2S)-3-anthracen-9-yl-2-[[4-[[[2-[2-(carboxymethylamino)ethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]acetyl]amino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]acetyl]amino]-1-carboxyethyl]carbamoylamino]hexanedioic acid
CID 164524890
(E)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[4-[[[2-[2-(carboxymethylamino)ethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]acetyl]amino]methyl]cyclohexanecarbonyl]amino]-3-(2-iodophenyl)propanoyl]amino]pentyl]carbamoylamino]pent-2-enedioic acid
CID 163826781
(2S)-2-[[(1S)-1-carboxy-5-[[(2R)-2-(naphthalen-2-ylmethyl)-4-oxopentanoyl]amino]pentyl]carbamoylamino]-5-oxohexanoic acid;2-[4,7,10-tris(2-amino-2-oxoethyl)-6-[[4-[(4-methylcyclohexyl)methylcarbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetamide
CID 162172466

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(1R)-5-[[4-[[[4-[3-[(2-amino-2-oxoethyl)amino]-2-[(2-amino-2-oxoethyl)-[2-[(2-amino-2-oxoethyl)-[2-[(2-amino-2-oxoethyl)amino]ethyl]amino]ethyl]amino]propyl]phenyl]carbamothioylamino]methyl]cyclohexanecarbonyl]-[(4-iodophenyl)methyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
The IUPAC name of (2R)-2-[[(1R)-5-[[4-[[[4-[3-[(2-amino-2-oxoethyl)amino]-2-[(2-amino-2-oxoethyl)-[2-[(2-amino-2-oxoethyl)-[2-[(2-amino-2-oxoethyl)amino]ethyl]amino]ethyl]amino]propyl]phenyl]carbamothioylamino]methyl]cyclohexanecarbonyl]-[(4-iodophenyl)methyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid (CID 130470772) is (2R)-2-[[(1R)-5-[[4-[[[4-[3-[(2-amino-2-oxoethyl)amino]-2-[(2-amino-2-oxoethyl)-[2-[(2-amino-2-oxoethyl)-[2-[(2-amino-2-oxoethyl)amino]ethyl]amino]ethyl]amino]propyl]phenyl]carbamothioylamino]methyl]cyclohexanecarbonyl]-[(4-iodophenyl)methyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for (2R)-2-[[(1R)-5-[[4-[[[4-[3-[(2-amino-2-oxoethyl)amino]-2-[(2-amino-2-oxoethyl)-[2-[(2-amino-2-oxoethyl)-[2-[(2-amino-2-oxoethyl)amino]ethyl]amino]ethyl]amino]propyl]phenyl]carbamothioylamino]methyl]cyclohexanecarbonyl]-[(4-iodophenyl)methyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for (2R)-2-[[(1R)-5-[[4-[[[4-[3-[(2-amino-2-oxoethyl)amino]-2-[(2-amino-2-oxoethyl)-[2-[(2-amino-2-oxoethyl)-[2-[(2-amino-2-oxoethyl)amino]ethyl]amino]ethyl]amino]propyl]phenyl]carbamothioylamino]methyl]cyclohexanecarbonyl]-[(4-iodophenyl)methyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid is NC(=O)CNCCN(CCN(CC(N)=O)C(CNCC(N)=O)Cc1ccc(NC(=S)NCC2CCC(C(=O)N(CCCC[C@@H](NC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O)Cc3ccc(I)cc3)CC2)cc1)CC(N)=O.
What is the InChIKey of (2R)-2-[[(1R)-5-[[4-[[[4-[3-[(2-amino-2-oxoethyl)amino]-2-[(2-amino-2-oxoethyl)-[2-[(2-amino-2-oxoethyl)-[2-[(2-amino-2-oxoethyl)amino]ethyl]amino]ethyl]amino]propyl]phenyl]carbamothioylamino]methyl]cyclohexanecarbonyl]-[(4-iodophenyl)methyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
The InChIKey is VGKNNXAXYZMCEA-DCHPLVEXSA-N. The full InChI is InChI=1S/C49H74IN13O12S/c50-35-12-6-33(7-13-35)28-63(19-2-1-3-38(46(71)72)59-48(75)60-39(47(73)74)16-17-44(68)69)45(70)34-10-4-32(5-11-34)24-57-49(76)58-36-14-8-31(9-15-36)23-37(25-56-27-41(52)65)62(30-43(54)67)22-21-61(29-42(53)66)20-18-55-26-40(51)64/h6-9,12-15,32,34,37-39,55-56H,1-5,10-11,16-30H2,(H2,51,64)(H2,52,65)(H2,53,66)(H2,54,67)(H,68,69)(H,71,72)(H,73,74)(H2,57,58,76)(H2,59,60,75)/t32?,34?,37?,38-,39-/m1/s1.
What are the key properties of (2R)-2-[[(1R)-5-[[4-[[[4-[3-[(2-amino-2-oxoethyl)amino]-2-[(2-amino-2-oxoethyl)-[2-[(2-amino-2-oxoethyl)-[2-[(2-amino-2-oxoethyl)amino]ethyl]amino]ethyl]amino]propyl]phenyl]carbamothioylamino]methyl]cyclohexanecarbonyl]-[(4-iodophenyl)methyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
(2R)-2-[[(1R)-5-[[4-[[[4-[3-[(2-amino-2-oxoethyl)amino]-2-[(2-amino-2-oxoethyl)-[2-[(2-amino-2-oxoethyl)-[2-[(2-amino-2-oxoethyl)amino]ethyl]amino]ethyl]amino]propyl]phenyl]carbamothioylamino]methyl]cyclohexanecarbonyl]-[(4-iodophenyl)methyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid has a molecular weight of 1196.18 g/mol, XLogP of -0.71, 37 rotatable bonds, 13 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(1R)-5-[[4-[[[4-[3-[(2-amino-2-oxoethyl)amino]-2-[(2-amino-2-oxoethyl)-[2-[(2-amino-2-oxoethyl)-[2-[(2-amino-2-oxoethyl)amino]ethyl]amino]ethyl]amino]propyl]phenyl]carbamothioylamino]methyl]cyclohexanecarbonyl]-[(4-iodophenyl)methyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 130470772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).