2-[4,7-bis(carboxymethyl)-10-[2-[[(2S)-6-[4-(4-iodophenyl)butanoylamino]-1-(3-methylbutylamino)-1-oxohexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C37H60IN7O9 — CID 167106826

IUPAC2-[4,7-bis(carboxymethyl)-10-[2-[[(2S)-6-[4-(4-iodophenyl)butanoylamino]-1-(3-methylbutylamino)-1-oxohexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCC(C)CCNC(=O)[C@H](CCCCNC(=O)CCCc1ccc(I)cc1)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C37H60IN7O9/c1-28(2)13-15-40-37(54)31(7-3-4-14-39-32(46)8-5-6-29-9-11-30(38)12-10-29)41-33(47)24-42-16-18-43(25-34(48)49)20-22-45(27-36(52)53)23-21-44(19-17-42)26-35(50)51/h9-12,28,31H,3-8,13-27H2,1-2H3,(H,39,46)(H,40,54)(H,41,47)(H,48,49)(H,50,51)(H,52,53)/t31-/m0/s1
InChIKeyXKWKFYKOOODOOH-HKBQPEDESA-N
MW873.83 g/mol
LogP1.02
Rot. Bonds22

About 2-[4,7-bis(carboxymethyl)-10-[2-[[(2S)-6-[4-(4-iodophenyl)butanoylamino]-1-(3-methylbutylamino)-1-oxohexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,7-bis(carboxymethyl)-10-[2-[[(2S)-6-[4-(4-iodophenyl)butanoylamino]-1-(3-methylbutylamino)-1-oxohexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 167106826) has the molecular formula C37H60IN7O9 and a molecular weight of 873.83 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[2-[[(2S)-6-[4-(4-iodophenyl)butanoylamino]-1-(3-methylbutylamino)-1-oxohexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4,7-bis(carboxymethyl)-10-[2-[[(2S)-6-[4-(4-iodophenyl)butanoylamino]-1-(3-methylbutylamino)-1-oxohexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID167106826
Molecular FormulaC37H60IN7O9
Molecular Weight873.83 g/mol
Exact Mass873.35
IUPAC Name2-[4,7-bis(carboxymethyl)-10-[2-[[(2S)-6-[4-(4-iodophenyl)butanoylamino]-1-(3-methylbutylamino)-1-oxohexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCC(C)CCNC(=O)[C@H](CCCCNC(=O)CCCc1ccc(I)cc1)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C37H60IN7O9/c1-28(2)13-15-40-37(54)31(7-3-4-14-39-32(46)8-5-6-29-9-11-30(38)12-10-29)41-33(47)24-42-16-18-43(25-34(48)49)20-22-45(27-36(52)53)23-21-44(19-17-42)26-35(50)51/h9-12,28,31H,3-8,13-27H2,1-2H3,(H,39,46)(H,40,54)(H,41,47)(H,48,49)(H,50,51)(H,52,53)/t31-/m0/s1
InChIKeyXKWKFYKOOODOOH-HKBQPEDESA-N
XLogP1.02
TPSA212.16 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.83
LogP ≤ 51.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[4,7-bis(carboxymethyl)-10-[2-[[(2S)-6-[4-(4-iodophenyl)butanoylamino]-1-(3-methylbutylamino)-1-oxohexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid with MolForge

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Related Compounds

2-[4-[2-[[(2S)-1-acetamido-4-fluoro-6-[4-(4-iodophenyl)butanoylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 170128463
2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[[(2S)-6-[4-(4-iodophenyl)butanoylamino]-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
CID 155358866
6-[4-(4-iodophenyl)butanoylamino]-2-(propan-2-ylamino)hexanoic acid
CID 177080541
(2R)-6-[4-(4-iodophenyl)butanoylamino]-2-(methylamino)hexanoic acid
CID 163386296
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-[4,7-bis(carboxymethyl)-10-[2-[[(3R)-7-(hexadecanoylamino)-2-oxoheptan-3-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 175625360
4-amino-5-[[6-[4-(4-iodophenyl)butanoylamino]-1-methoxy-1-oxohexan-2-yl]amino]-5-oxopentanoic acid;hydrochloride
CID 174055126
(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
5-[[1-carboxy-3-oxo-3-[[1-oxo-1,6-bis(propan-2-ylamino)hexan-2-yl]amino]propyl]amino]-4-[4-(4-iodophenyl)butanoylamino]-5-oxopentanoic acid
CID 171064970
2-[4,7-bis(carboxymethyl)-10-[2-(3-methylbutylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 144632166
2-methyl-6-[4-(4-methylphenyl)butanoylamino]hexanoic acid
CID 162728509
3-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[2-[2-[2-[[(2R)-2-[[(2R)-2-[4-(4-iodophenyl)butanoylamino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-[[2-[[2-[[2-[[(4R)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]propanoic acid
CID 164792665

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[[(2S)-6-[4-(4-iodophenyl)butanoylamino]-1-(3-methylbutylamino)-1-oxohexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[[(2S)-6-[4-(4-iodophenyl)butanoylamino]-1-(3-methylbutylamino)-1-oxohexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 167106826) is 2-[4,7-bis(carboxymethyl)-10-[2-[[(2S)-6-[4-(4-iodophenyl)butanoylamino]-1-(3-methylbutylamino)-1-oxohexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-10-[2-[[(2S)-6-[4-(4-iodophenyl)butanoylamino]-1-(3-methylbutylamino)-1-oxohexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[2-[[(2S)-6-[4-(4-iodophenyl)butanoylamino]-1-(3-methylbutylamino)-1-oxohexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CC(C)CCNC(=O)[C@H](CCCCNC(=O)CCCc1ccc(I)cc1)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-[2-[[(2S)-6-[4-(4-iodophenyl)butanoylamino]-1-(3-methylbutylamino)-1-oxohexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is XKWKFYKOOODOOH-HKBQPEDESA-N. The full InChI is InChI=1S/C37H60IN7O9/c1-28(2)13-15-40-37(54)31(7-3-4-14-39-32(46)8-5-6-29-9-11-30(38)12-10-29)41-33(47)24-42-16-18-43(25-34(48)49)20-22-45(27-36(52)53)23-21-44(19-17-42)26-35(50)51/h9-12,28,31H,3-8,13-27H2,1-2H3,(H,39,46)(H,40,54)(H,41,47)(H,48,49)(H,50,51)(H,52,53)/t31-/m0/s1.
What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[2-[[(2S)-6-[4-(4-iodophenyl)butanoylamino]-1-(3-methylbutylamino)-1-oxohexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4,7-bis(carboxymethyl)-10-[2-[[(2S)-6-[4-(4-iodophenyl)butanoylamino]-1-(3-methylbutylamino)-1-oxohexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 873.83 g/mol, XLogP of 1.02, 22 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-bis(carboxymethyl)-10-[2-[[(2S)-6-[4-(4-iodophenyl)butanoylamino]-1-(3-methylbutylamino)-1-oxohexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 167106826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).