2-[4-(carboxymethyl)-7-[2-[2-[[3-(2,3-dihydroxypropoxycarbonylamino)-2,4,6-triiodo-5-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylcarbamoyl]benzoyl]amino]ethylamino]-2-oxoethyl]-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C47H74I3N13O18 — CID 42634239

IUPAC2-[4-(carboxymethyl)-7-[2-[2-[[3-(2,3-dihydroxypropoxycarbonylamino)-2,4,6-triiodo-5-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylcarbamoyl]benzoyl]amino]ethylamino]-2-oxoethyl]-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)NCCNC(=O)c2c(I)c(NC(=O)OCC(O)CO)c(I)c(C(=O)NCCNC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)c2I)CC1
InChIInChI=1S/C47H74I3N13O18/c1-56-6-8-57(10-13-60(25-35(70)71)17-16-59(9-7-56)24-34(68)69)22-32(66)51-2-4-53-45(78)39-41(48)40(43(50)44(42(39)49)55-47(80)81-30-31(65)29-64)46(79)54-5-3-52-33(67)23-58-11-14-61(26-36(72)73)18-20-63(28-38(76)77)21-19-62(15-12-58)27-37(74)75/h31,64-65H,2-30H2,1H3,(H,51,66)(H,52,67)(H,53,78)(H,54,79)(H,55,80)(H,68,69)(H,70,71)(H,72,73)(H,74,75)(H,76,77)
InChIKeyAEHCGSBILSWZES-UHFFFAOYSA-N
MW1489.89 g/mol
LogP-4.41
Rot. Bonds26

About 2-[4-(carboxymethyl)-7-[2-[2-[[3-(2,3-dihydroxypropoxycarbonylamino)-2,4,6-triiodo-5-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylcarbamoyl]benzoyl]amino]ethylamino]-2-oxoethyl]-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4-(carboxymethyl)-7-[2-[2-[[3-(2,3-dihydroxypropoxycarbonylamino)-2,4,6-triiodo-5-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylcarbamoyl]benzoyl]amino]ethylamino]-2-oxoethyl]-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 42634239) has the molecular formula C47H74I3N13O18 and a molecular weight of 1489.89 g/mol. Its IUPAC name is 2-[4-(carboxymethyl)-7-[2-[2-[[3-(2,3-dihydroxypropoxycarbonylamino)-2,4,6-triiodo-5-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylcarbamoyl]benzoyl]amino]ethylamino]-2-oxoethyl]-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(carboxymethyl)-7-[2-[2-[[3-(2,3-dihydroxypropoxycarbonylamino)-2,4,6-triiodo-5-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylcarbamoyl]benzoyl]amino]ethylamino]-2-oxoethyl]-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID42634239
Molecular FormulaC47H74I3N13O18
Molecular Weight1489.89 g/mol
Exact Mass1489.24
IUPAC Name2-[4-(carboxymethyl)-7-[2-[2-[[3-(2,3-dihydroxypropoxycarbonylamino)-2,4,6-triiodo-5-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylcarbamoyl]benzoyl]amino]ethylamino]-2-oxoethyl]-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)NCCNC(=O)c2c(I)c(NC(=O)OCC(O)CO)c(I)c(C(=O)NCCNC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)c2I)CC1
InChIInChI=1S/C47H74I3N13O18/c1-56-6-8-57(10-13-60(25-35(70)71)17-16-59(9-7-56)24-34(68)69)22-32(66)51-2-4-53-45(78)39-41(48)40(43(50)44(42(39)49)55-47(80)81-30-31(65)29-64)46(79)54-5-3-52-33(67)23-58-11-14-61(26-36(72)73)18-20-63(28-38(76)77)21-19-62(15-12-58)27-37(74)75/h31,64-65H,2-30H2,1H3,(H,51,66)(H,52,67)(H,53,78)(H,54,79)(H,55,80)(H,68,69)(H,70,71)(H,72,73)(H,74,75)(H,76,77)
InChIKeyAEHCGSBILSWZES-UHFFFAOYSA-N
XLogP-4.41
TPSA407.61 Ų
H-Bond Donors12
H-Bond Acceptors21
Rotatable Bonds26
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001489.89
LogP ≤ 5-4.41
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 2-[4-(carboxymethyl)-7-[2-[2-[[3-(2,3-dihydroxypropoxycarbonylamino)-2,4,6-triiodo-5-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylcarbamoyl]benzoyl]amino]ethylamino]-2-oxoethyl]-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(carboxymethyl)-7-[2-[2-[[3-(2,3-dihydroxypropoxycarbonylamino)-2,4,6-triiodo-5-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylcarbamoyl]benzoyl]amino]ethylamino]-2-oxoethyl]-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4-(carboxymethyl)-7-[2-[2-[[3-(2,3-dihydroxypropoxycarbonylamino)-2,4,6-triiodo-5-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylcarbamoyl]benzoyl]amino]ethylamino]-2-oxoethyl]-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 42634239) is 2-[4-(carboxymethyl)-7-[2-[2-[[3-(2,3-dihydroxypropoxycarbonylamino)-2,4,6-triiodo-5-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylcarbamoyl]benzoyl]amino]ethylamino]-2-oxoethyl]-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(carboxymethyl)-7-[2-[2-[[3-(2,3-dihydroxypropoxycarbonylamino)-2,4,6-triiodo-5-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylcarbamoyl]benzoyl]amino]ethylamino]-2-oxoethyl]-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4-(carboxymethyl)-7-[2-[2-[[3-(2,3-dihydroxypropoxycarbonylamino)-2,4,6-triiodo-5-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylcarbamoyl]benzoyl]amino]ethylamino]-2-oxoethyl]-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)NCCNC(=O)c2c(I)c(NC(=O)OCC(O)CO)c(I)c(C(=O)NCCNC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)c2I)CC1.
What is the InChIKey of 2-[4-(carboxymethyl)-7-[2-[2-[[3-(2,3-dihydroxypropoxycarbonylamino)-2,4,6-triiodo-5-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylcarbamoyl]benzoyl]amino]ethylamino]-2-oxoethyl]-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is AEHCGSBILSWZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H74I3N13O18/c1-56-6-8-57(10-13-60(25-35(70)71)17-16-59(9-7-56)24-34(68)69)22-32(66)51-2-4-53-45(78)39-41(48)40(43(50)44(42(39)49)55-47(80)81-30-31(65)29-64)46(79)54-5-3-52-33(67)23-58-11-14-61(26-36(72)73)18-20-63(28-38(76)77)21-19-62(15-12-58)27-37(74)75/h31,64-65H,2-30H2,1H3,(H,51,66)(H,52,67)(H,53,78)(H,54,79)(H,55,80)(H,68,69)(H,70,71)(H,72,73)(H,74,75)(H,76,77).
What are the key properties of 2-[4-(carboxymethyl)-7-[2-[2-[[3-(2,3-dihydroxypropoxycarbonylamino)-2,4,6-triiodo-5-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylcarbamoyl]benzoyl]amino]ethylamino]-2-oxoethyl]-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4-(carboxymethyl)-7-[2-[2-[[3-(2,3-dihydroxypropoxycarbonylamino)-2,4,6-triiodo-5-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylcarbamoyl]benzoyl]amino]ethylamino]-2-oxoethyl]-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 1489.89 g/mol, XLogP of -4.41, 26 rotatable bonds, 12 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(carboxymethyl)-7-[2-[2-[[3-(2,3-dihydroxypropoxycarbonylamino)-2,4,6-triiodo-5-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylcarbamoyl]benzoyl]amino]ethylamino]-2-oxoethyl]-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 42634239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).