(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

C46H66IN9O16 — CID 130470776

IUPAC(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
SMILESO=C(O)CC[C@@H](NC(=O)N[C@H](CCCCN(Cc1ccc(I)cc1)C(=O)c1ccc(CNC(=O)CCCCNC(=O)CN(CCNCC(=O)O)CCN(CCNCC(=O)O)CC(=O)O)cc1)C(=O)O)C(=O)O
InChIInChI=1S/C46H66IN9O16/c47-34-13-9-32(10-14-34)28-56(20-4-2-5-35(44(68)69)52-46(72)53-36(45(70)71)15-16-39(59)60)43(67)33-11-7-31(8-12-33)25-51-37(57)6-1-3-17-50-38(58)29-54(21-18-48-26-40(61)62)23-24-55(30-42(65)66)22-19-49-27-41(63)64/h7-14,35-36,48-49H,1-6,15-30H2,(H,50,58)(H,51,57)(H,59,60)(H,61,62)(H,63,64)(H,65,66)(H,68,69)(H,70,71)(H2,52,53,72)/t35-,36-/m1/s1
InChIKeyNULLBGFYQDIKEA-LQFQNGICSA-N
MW1127.98 g/mol
LogP0.11
Rot. Bonds39

About (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

(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 (PubChem CID 130470776) has the molecular formula C46H66IN9O16 and a molecular weight of 1127.98 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID130470776
Molecular FormulaC46H66IN9O16
Molecular Weight1127.98 g/mol
Exact Mass1127.37
IUPAC Name(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
SMILESO=C(O)CC[C@@H](NC(=O)N[C@H](CCCCN(Cc1ccc(I)cc1)C(=O)c1ccc(CNC(=O)CCCCNC(=O)CN(CCNCC(=O)O)CCN(CCNCC(=O)O)CC(=O)O)cc1)C(=O)O)C(=O)O
InChIInChI=1S/C46H66IN9O16/c47-34-13-9-32(10-14-34)28-56(20-4-2-5-35(44(68)69)52-46(72)53-36(45(70)71)15-16-39(59)60)43(67)33-11-7-31(8-12-33)25-51-37(57)6-1-3-17-50-38(58)29-54(21-18-48-26-40(61)62)23-24-55(30-42(65)66)22-19-49-27-41(63)64/h7-14,35-36,48-49H,1-6,15-30H2,(H,50,58)(H,51,57)(H,59,60)(H,61,62)(H,63,64)(H,65,66)(H,68,69)(H,70,71)(H2,52,53,72)/t35-,36-/m1/s1
InChIKeyNULLBGFYQDIKEA-LQFQNGICSA-N
XLogP0.11
TPSA373.98 Ų
H-Bond Donors12
H-Bond Acceptors14
Rotatable Bonds39
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001127.98
LogP ≤ 50.11
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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-iodophenyl)methyl-[4-[[5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoylamino]methyl]benzoyl]amino]pentyl]carbamoylamino]-5-oxohexanoic acid
CID 161145182
2-[[1-carboxy-5-[6-[3-[3-[[2-[[5-(2-carboxyethyl)-2-hydroxyphenyl]methyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]-4-hydroxyphenyl]propanoylamino]hexanoylamino]pentyl]carbamoylamino]pentanedioic acid
CID 72661572
2-[[(1S)-1-carboxy-5-[[8-[[(2R,6S)-6-[[2-[2-[carboxy-[[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]methyl]amino]ethyl-ethylamino]acetyl]amino]heptan-2-yl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 138527156
(2S)-2-[[(1S)-5-[(4-bromophenyl)methyl-[5-[[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]benzoyl]amino]pentanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 177267450
(2S)-2-[[(2S)-1-carboxy-6-[(4-iodophenyl)methylamino]hexan-2-yl]carbamoylamino]pentanedioic acid
CID 24953793
2-[[1-carboxy-5-(5-formamidopentanoylamino)pentyl]carbamoylamino]pentanedioic acid
CID 178180266
6-[(6-bromo-3-pyridinyl)methyl-[4-[[5-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]pentanoylamino]methyl]benzoyl]amino]-2-(ethylcarbamoylamino)hexanoic acid
CID 166895084
(2R)-2-[[(1R)-5-[(6-bromo-3-pyridinyl)methyl-[5-[[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]benzoyl]amino]pentanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 130470525
(2S)-2-[[(1S)-5-[(6-bromo-3-pyridinyl)methyl-[5-[[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]benzoyl]amino]pentanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 177267473
(4R)-4-[[(1R)-1-carboxy-5-[(6-methyl-3-pyridinyl)methyl-[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]benzoyl]amino]pentyl]carbamoylamino]-5-oxohexanoic acid
CID 159775201
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(O)CC[C@@H](NC(=O)N[C@H](CCCCN(Cc1ccc(I)cc1)C(=O)c1ccc(CNC(=O)CCCCNC(=O)CN(CCNCC(=O)O)CCN(CCNCC(=O)O)CC(=O)O)cc1)C(=O)O)C(=O)O.
What is the InChIKey of (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?
The InChIKey is NULLBGFYQDIKEA-LQFQNGICSA-N. The full InChI is InChI=1S/C46H66IN9O16/c47-34-13-9-32(10-14-34)28-56(20-4-2-5-35(44(68)69)52-46(72)53-36(45(70)71)15-16-39(59)60)43(67)33-11-7-31(8-12-33)25-51-37(57)6-1-3-17-50-38(58)29-54(21-18-48-26-40(61)62)23-24-55(30-42(65)66)22-19-49-27-41(63)64/h7-14,35-36,48-49H,1-6,15-30H2,(H,50,58)(H,51,57)(H,59,60)(H,61,62)(H,63,64)(H,65,66)(H,68,69)(H,70,71)(H2,52,53,72)/t35-,36-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 1127.98 g/mol, XLogP of 0.11, 39 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 130470776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).