2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[[1-oxo-1-[[1-oxo-1-(propylamino)-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;yttrium

C25H49N7O15S2Y — CID 20614217

IUPAC2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[[1-oxo-1-[[1-oxo-1-(propylamino)-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;yttrium
SMILESCCCNC(=O)C(CS(O)(O)O)NC(=O)C(CS(O)(O)O)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.[Y]
InChIInChI=1S/C25H49N7O15S2.Y/c1-2-3-26-24(40)18(16-48(42,43)44)28-25(41)19(17-49(45,46)47)27-20(33)12-29-4-6-30(13-21(34)35)8-10-32(15-23(38)39)11-9-31(7-5-29)14-22(36)37;/h18-19,42-47H,2-17H2,1H3,(H,26,40)(H,27,33)(H,28,41)(H,34,35)(H,36,37)(H,38,39);
InChIKeyYFDFCQQAIBYTQG-UHFFFAOYSA-N
MW840.74 g/mol
LogP-2.60
Rot. Bonds18

About 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[[1-oxo-1-[[1-oxo-1-(propylamino)-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;yttrium

2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[[1-oxo-1-[[1-oxo-1-(propylamino)-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;yttrium (PubChem CID 20614217) has the molecular formula C25H49N7O15S2Y and a molecular weight of 840.74 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[[1-oxo-1-[[1-oxo-1-(propylamino)-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;yttrium.

Molecular Properties

Compound Name2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[[1-oxo-1-[[1-oxo-1-(propylamino)-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;yttrium
PubChem CID20614217
Molecular FormulaC25H49N7O15S2Y
Molecular Weight840.74 g/mol
Exact Mass840.18
IUPAC Name2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[[1-oxo-1-[[1-oxo-1-(propylamino)-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;yttrium
SMILESCCCNC(=O)C(CS(O)(O)O)NC(=O)C(CS(O)(O)O)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.[Y]
InChIInChI=1S/C25H49N7O15S2.Y/c1-2-3-26-24(40)18(16-48(42,43)44)28-25(41)19(17-49(45,46)47)27-20(33)12-29-4-6-30(13-21(34)35)8-10-32(15-23(38)39)11-9-31(7-5-29)14-22(36)37;/h18-19,42-47H,2-17H2,1H3,(H,26,40)(H,27,33)(H,28,41)(H,34,35)(H,36,37)(H,38,39);
InChIKeyYFDFCQQAIBYTQG-UHFFFAOYSA-N
XLogP-2.60
TPSA333.54 Ų
H-Bond Donors12
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500840.74
LogP ≤ 5-2.60
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1016

Analyze 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[[1-oxo-1-[[1-oxo-1-(propylamino)-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;yttrium with MolForge

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Related Compounds

2-[4-(carboxymethyl)-7-[2-[[1-[[1-[2-[4-(3,5-dimethyl-4-sulfinophenoxy)butanoylamino]ethylamino]-1-oxo-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]-1-oxo-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]-2-oxoethyl]-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 59071744
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
2-[4-[2-[[1-(2-aminoethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 102495502
(2S)-2-[[(2R)-2-[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]pentanoic acid
CID 59054802
2-[4-(carboxymethyl)-10-(2-oxoethyl)-7-[2-oxo-2-(propylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 142103620
2-[4,7-bis(carboxymethyl)-10-[2-[5-(methylamino)pentylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 170047386
(2R)-3-(2-aminoethylamino)-3-oxo-2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propane-1-sulfonic acid
CID 122581334
2-[4-ethyl-7-methyl-10-[2-oxo-2-(propan-2-ylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 122577878
(2S)-2-[[(1S)-5-[[8-[[5-[2,6-bis[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoylamino]-5-carboxypentyl]amino]-8-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 126688611
2-[4,7-bis(carboxymethyl)-10-[2-[[1-(methylamino)-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 20707249
2-[4,7-bis(carboxymethyl)-10-[2-[3-(methylamino)propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 159956923
2-[4,7-bis(carboxymethyl)-10-[2-(3-methylbutylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 144632166

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[[1-oxo-1-[[1-oxo-1-(propylamino)-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;yttrium?
The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[[1-oxo-1-[[1-oxo-1-(propylamino)-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;yttrium (CID 20614217) is 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[[1-oxo-1-[[1-oxo-1-(propylamino)-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;yttrium.
What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[[1-oxo-1-[[1-oxo-1-(propylamino)-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;yttrium?
The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[[1-oxo-1-[[1-oxo-1-(propylamino)-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;yttrium is CCCNC(=O)C(CS(O)(O)O)NC(=O)C(CS(O)(O)O)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.[Y].
What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[[1-oxo-1-[[1-oxo-1-(propylamino)-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;yttrium?
The InChIKey is YFDFCQQAIBYTQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H49N7O15S2.Y/c1-2-3-26-24(40)18(16-48(42,43)44)28-25(41)19(17-49(45,46)47)27-20(33)12-29-4-6-30(13-21(34)35)8-10-32(15-23(38)39)11-9-31(7-5-29)14-22(36)37;/h18-19,42-47H,2-17H2,1H3,(H,26,40)(H,27,33)(H,28,41)(H,34,35)(H,36,37)(H,38,39);.
What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[[1-oxo-1-[[1-oxo-1-(propylamino)-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;yttrium?
2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[[1-oxo-1-[[1-oxo-1-(propylamino)-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;yttrium has a molecular weight of 840.74 g/mol, XLogP of -2.60, 18 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[[1-oxo-1-[[1-oxo-1-(propylamino)-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;yttrium is sourced from PubChem (CID 20614217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).