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

C27H42N6O8 — CID 20707249

IUPAC2-[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
SMILESCNC(=O)C(Cc1ccc(C)cc1)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C27H42N6O8/c1-20-3-5-21(6-4-20)15-22(27(41)28-2)29-23(34)16-30-7-9-31(17-24(35)36)11-13-33(19-26(39)40)14-12-32(10-8-30)18-25(37)38/h3-6,22H,7-19H2,1-2H3,(H,28,41)(H,29,34)(H,35,36)(H,37,38)(H,39,40)
InChIKeyZSBOGYDGKBOCBN-UHFFFAOYSA-N
MW578.67 g/mol
LogP-1.76
Rot. Bonds12

About 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

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 (PubChem CID 20707249) has the molecular formula C27H42N6O8 and a molecular weight of 578.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID20707249
Molecular FormulaC27H42N6O8
Molecular Weight578.67 g/mol
Exact Mass578.31
IUPAC Name2-[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
SMILESCNC(=O)C(Cc1ccc(C)cc1)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C27H42N6O8/c1-20-3-5-21(6-4-20)15-22(27(41)28-2)29-23(34)16-30-7-9-31(17-24(35)36)11-13-33(19-26(39)40)14-12-32(10-8-30)18-25(37)38/h3-6,22H,7-19H2,1-2H3,(H,28,41)(H,29,34)(H,35,36)(H,37,38)(H,39,40)
InChIKeyZSBOGYDGKBOCBN-UHFFFAOYSA-N
XLogP-1.76
TPSA183.06 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.67
LogP ≤ 5-1.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

2-[7-ethyl-4-methyl-10-[2-[[(2R)-1-(methylamino)-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 91161077
2-[7-ethyl-4-methyl-10-[2-[[1-(methylamino)-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 20617712
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
2-(4-benzylpiperazin-1-yl)-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 7809338
methyl (2R)-2-[[2-(4-acetylpiperazin-1-yl)acetyl]amino]-3-phenylpropanoate
CID 9276582
2-(azepan-1-yl)-N-(3-oxo-1-phenylbutan-2-yl)acetamide
CID 18269301
2-(azocan-1-yl)-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 2496918
2-[4,7-bis(carboxymethyl)-10-[2-(methylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 19838418
(2R)-2-[(2-aminoacetyl)amino]-N-methyl-3-phenylpropanamide
CID 11142613
2-[4-(carboxymethyl)-7-[(4-methylphenyl)methyl]-1,4,7-triazacyclododec-1-yl]acetic acid
CID 170226705
2-[4,7-bis(carboxymethyl)-10-[2-(2,4-dimethylanilino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 58121003
2-[4-[2-[[2-[[2-[[2-[[1-amino-1-oxo-3-[4-(pentylcarbamothioylamino)phenyl]propan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 10418413

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC(=O)C(Cc1ccc(C)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-[[1-(methylamino)-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is ZSBOGYDGKBOCBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N6O8/c1-20-3-5-21(6-4-20)15-22(27(41)28-2)29-23(34)16-30-7-9-31(17-24(35)36)11-13-33(19-26(39)40)14-12-32(10-8-30)18-25(37)38/h3-6,22H,7-19H2,1-2H3,(H,28,41)(H,29,34)(H,35,36)(H,37,38)(H,39,40).
What are the key properties of 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?
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 has a molecular weight of 578.67 g/mol, XLogP of -1.76, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 20707249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).