2-[4-(carboxymethyl)-7-iodo-10-[2-oxo-2-[[4-[[[(2R)-1-oxo-4-phenyl-1-(phenylmethoxyamino)butan-2-yl]amino]methyl]phenyl]methylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C39H52IN7O7 — CID 148997027

IUPAC2-[4-(carboxymethyl)-7-iodo-10-[2-oxo-2-[[4-[[[(2R)-1-oxo-4-phenyl-1-(phenylmethoxyamino)butan-2-yl]amino]methyl]phenyl]methylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESO=C(O)CN1CCN(I)CCN(CC(=O)NCc2ccc(CN[C@H](CCc3ccccc3)C(=O)NOCc3ccccc3)cc2)CCN(CC(=O)O)CC1
InChIInChI=1S/C39H52IN7O7/c40-47-23-21-44(17-18-45(28-37(49)50)19-20-46(22-24-47)29-38(51)52)27-36(48)42-26-33-13-11-32(12-14-33)25-41-35(16-15-31-7-3-1-4-8-31)39(53)43-54-30-34-9-5-2-6-10-34/h1-14,35,41H,15-30H2,(H,42,48)(H,43,53)(H,49,50)(H,51,52)/t35-/m1/s1
InChIKeyPYWUOTTVZVCUPO-PGUFJCEWSA-N
MW857.79 g/mol
LogP2.38
Rot. Bonds18

About 2-[4-(carboxymethyl)-7-iodo-10-[2-oxo-2-[[4-[[[(2R)-1-oxo-4-phenyl-1-(phenylmethoxyamino)butan-2-yl]amino]methyl]phenyl]methylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4-(carboxymethyl)-7-iodo-10-[2-oxo-2-[[4-[[[(2R)-1-oxo-4-phenyl-1-(phenylmethoxyamino)butan-2-yl]amino]methyl]phenyl]methylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 148997027) has the molecular formula C39H52IN7O7 and a molecular weight of 857.79 g/mol. Its IUPAC name is 2-[4-(carboxymethyl)-7-iodo-10-[2-oxo-2-[[4-[[[(2R)-1-oxo-4-phenyl-1-(phenylmethoxyamino)butan-2-yl]amino]methyl]phenyl]methylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(carboxymethyl)-7-iodo-10-[2-oxo-2-[[4-[[[(2R)-1-oxo-4-phenyl-1-(phenylmethoxyamino)butan-2-yl]amino]methyl]phenyl]methylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID148997027
Molecular FormulaC39H52IN7O7
Molecular Weight857.79 g/mol
Exact Mass857.30
IUPAC Name2-[4-(carboxymethyl)-7-iodo-10-[2-oxo-2-[[4-[[[(2R)-1-oxo-4-phenyl-1-(phenylmethoxyamino)butan-2-yl]amino]methyl]phenyl]methylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESO=C(O)CN1CCN(I)CCN(CC(=O)NCc2ccc(CN[C@H](CCc3ccccc3)C(=O)NOCc3ccccc3)cc2)CCN(CC(=O)O)CC1
InChIInChI=1S/C39H52IN7O7/c40-47-23-21-44(17-18-45(28-37(49)50)19-20-46(22-24-47)29-38(51)52)27-36(48)42-26-33-13-11-32(12-14-33)25-41-35(16-15-31-7-3-1-4-8-31)39(53)43-54-30-34-9-5-2-6-10-34/h1-14,35,41H,15-30H2,(H,42,48)(H,43,53)(H,49,50)(H,51,52)/t35-/m1/s1
InChIKeyPYWUOTTVZVCUPO-PGUFJCEWSA-N
XLogP2.38
TPSA167.02 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500857.79
LogP ≤ 52.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4,7-bis(carboxymethyl)-10-[2-[[4-(methylaminooxymethyl)phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 126714170
2-[4-[2-[[4-[[[(2R)-2-amino-4-methylpentanoyl]amino]oxymethyl]phenyl]methylamino]-2-oxoethyl]-7,10-bis(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 88984802
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N-benzyl-2-(4-propan-2-ylpiperazin-1-yl)acetamide
CID 30636979
2-(4-benzylpiperazin-1-yl)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 30863248
benzyl 4,7,10-tris[2-(ethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 58987158
(2R)-2-[[4-(aminomethyl)phenyl]methylamino]-N-methoxy-4-phenylbutanamide
CID 88984760
N-benzyl-2-[4-[2-(N-benzylanilino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 24596417
2-[4-[2-[benzhydryl(methyl)amino]-2-oxoethyl]piperazin-1-yl]-N-benzylacetamide
CID 55494313
N-benzyl-2-[4,7-bis(2-hydroxypropyl)-1,4,7-triazonan-1-yl]acetamide
CID 163526789
2-[4-[2-[[4-[[(5R)-5-amino-6-(5-methylhexylamino)-6-oxohexyl]carbamoyl]phenyl]methylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 171757894
2-amino-4-phenyl-N-phenylmethoxybutanamide
CID 76637297

Frequently Asked Questions

What is the IUPAC name of 2-[4-(carboxymethyl)-7-iodo-10-[2-oxo-2-[[4-[[[(2R)-1-oxo-4-phenyl-1-(phenylmethoxyamino)butan-2-yl]amino]methyl]phenyl]methylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4-(carboxymethyl)-7-iodo-10-[2-oxo-2-[[4-[[[(2R)-1-oxo-4-phenyl-1-(phenylmethoxyamino)butan-2-yl]amino]methyl]phenyl]methylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 148997027) is 2-[4-(carboxymethyl)-7-iodo-10-[2-oxo-2-[[4-[[[(2R)-1-oxo-4-phenyl-1-(phenylmethoxyamino)butan-2-yl]amino]methyl]phenyl]methylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(carboxymethyl)-7-iodo-10-[2-oxo-2-[[4-[[[(2R)-1-oxo-4-phenyl-1-(phenylmethoxyamino)butan-2-yl]amino]methyl]phenyl]methylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4-(carboxymethyl)-7-iodo-10-[2-oxo-2-[[4-[[[(2R)-1-oxo-4-phenyl-1-(phenylmethoxyamino)butan-2-yl]amino]methyl]phenyl]methylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is O=C(O)CN1CCN(I)CCN(CC(=O)NCc2ccc(CN[C@H](CCc3ccccc3)C(=O)NOCc3ccccc3)cc2)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4-(carboxymethyl)-7-iodo-10-[2-oxo-2-[[4-[[[(2R)-1-oxo-4-phenyl-1-(phenylmethoxyamino)butan-2-yl]amino]methyl]phenyl]methylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is PYWUOTTVZVCUPO-PGUFJCEWSA-N. The full InChI is InChI=1S/C39H52IN7O7/c40-47-23-21-44(17-18-45(28-37(49)50)19-20-46(22-24-47)29-38(51)52)27-36(48)42-26-33-13-11-32(12-14-33)25-41-35(16-15-31-7-3-1-4-8-31)39(53)43-54-30-34-9-5-2-6-10-34/h1-14,35,41H,15-30H2,(H,42,48)(H,43,53)(H,49,50)(H,51,52)/t35-/m1/s1.
What are the key properties of 2-[4-(carboxymethyl)-7-iodo-10-[2-oxo-2-[[4-[[[(2R)-1-oxo-4-phenyl-1-(phenylmethoxyamino)butan-2-yl]amino]methyl]phenyl]methylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4-(carboxymethyl)-7-iodo-10-[2-oxo-2-[[4-[[[(2R)-1-oxo-4-phenyl-1-(phenylmethoxyamino)butan-2-yl]amino]methyl]phenyl]methylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 857.79 g/mol, XLogP of 2.38, 18 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(carboxymethyl)-7-iodo-10-[2-oxo-2-[[4-[[[(2R)-1-oxo-4-phenyl-1-(phenylmethoxyamino)butan-2-yl]amino]methyl]phenyl]methylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 148997027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).