2-[4,10-bis(carboxymethyl)-7-[1-(2-hydroxyethylamino)-1-oxo-3-phenylmethoxypropan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C26H41N5O9 — CID 54046893

IUPAC2-[4,10-bis(carboxymethyl)-7-[1-(2-hydroxyethylamino)-1-oxo-3-phenylmethoxypropan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CC(=O)O)CCN(C(COCc2ccccc2)C(=O)NCCO)CCN(CC(=O)O)CC1
InChIInChI=1S/C26H41N5O9/c32-15-6-27-26(39)22(20-40-19-21-4-2-1-3-5-21)31-13-11-29(17-24(35)36)9-7-28(16-23(33)34)8-10-30(12-14-31)18-25(37)38/h1-5,22,32H,6-20H2,(H,27,39)(H,33,34)(H,35,36)(H,37,38)
InChIKeyLQEWDUMPDKGTOR-UHFFFAOYSA-N
MW567.64 g/mol
LogP-1.84
Rot. Bonds14

About 2-[4,10-bis(carboxymethyl)-7-[1-(2-hydroxyethylamino)-1-oxo-3-phenylmethoxypropan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,10-bis(carboxymethyl)-7-[1-(2-hydroxyethylamino)-1-oxo-3-phenylmethoxypropan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 54046893) has the molecular formula C26H41N5O9 and a molecular weight of 567.64 g/mol. Its IUPAC name is 2-[4,10-bis(carboxymethyl)-7-[1-(2-hydroxyethylamino)-1-oxo-3-phenylmethoxypropan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4,10-bis(carboxymethyl)-7-[1-(2-hydroxyethylamino)-1-oxo-3-phenylmethoxypropan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID54046893
Molecular FormulaC26H41N5O9
Molecular Weight567.64 g/mol
Exact Mass567.29
IUPAC Name2-[4,10-bis(carboxymethyl)-7-[1-(2-hydroxyethylamino)-1-oxo-3-phenylmethoxypropan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CC(=O)O)CCN(C(COCc2ccccc2)C(=O)NCCO)CCN(CC(=O)O)CC1
InChIInChI=1S/C26H41N5O9/c32-15-6-27-26(39)22(20-40-19-21-4-2-1-3-5-21)31-13-11-29(17-24(35)36)9-7-28(16-23(33)34)8-10-30(12-14-31)18-25(37)38/h1-5,22,32H,6-20H2,(H,27,39)(H,33,34)(H,35,36)(H,37,38)
InChIKeyLQEWDUMPDKGTOR-UHFFFAOYSA-N
XLogP-1.84
TPSA183.42 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.64
LogP ≤ 5-1.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[4,10-bis(carboxymethyl)-7-[1-[2-(2-hydroxyethoxy)ethylamino]-1-oxo-3-phenylmethoxypropan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 19710509
N-(2,3-dihydroxypropyl)-3-phenylmethoxy-2-(1,4,7,10-tetrazacyclododec-1-yl)propanamide
CID 19887793
2-(4-benzylpiperazin-1-yl)-4-hydroxy-N-(2-phenylethyl)butanamide
CID 15309004
2-[4,10-bis(carboxymethyl)-7-[1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 126600141
2-[4,10-bis(carboxymethyl)-7-formyl-1,4,7,10-tetrazacyclododec-1-yl]-4-oxo-4-phenylmethoxybutanoic acid
CID 143071995
methyl (2R)-2-morpholin-4-yl-3-phenylmethoxypropanoate
CID 140841569
(2S)-3-phenylmethoxy-2-piperidin-1-ylpropanoic acid;hydrate
CID 158256817
1-[4-(2-hydroxy-3-phenylmethoxypropyl)-1,4-diazepan-1-yl]ethanone
CID 17471466
(2R,3S,4S,5R)-5-hydroxy-N-(2-hydroxyethyl)-2,3,4,6-tetrakis(phenylmethoxy)hexanamide
CID 25135652
2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoylamino]acetic acid
CID 15838489
2-[4-(2-oxo-2-phenylmethoxyethyl)-7,10-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 121480439
2-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]acetic acid
CID 10141196

Frequently Asked Questions

What is the IUPAC name of 2-[4,10-bis(carboxymethyl)-7-[1-(2-hydroxyethylamino)-1-oxo-3-phenylmethoxypropan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4,10-bis(carboxymethyl)-7-[1-(2-hydroxyethylamino)-1-oxo-3-phenylmethoxypropan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 54046893) is 2-[4,10-bis(carboxymethyl)-7-[1-(2-hydroxyethylamino)-1-oxo-3-phenylmethoxypropan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[4,10-bis(carboxymethyl)-7-[1-(2-hydroxyethylamino)-1-oxo-3-phenylmethoxypropan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4,10-bis(carboxymethyl)-7-[1-(2-hydroxyethylamino)-1-oxo-3-phenylmethoxypropan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is O=C(O)CN1CCN(CC(=O)O)CCN(C(COCc2ccccc2)C(=O)NCCO)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4,10-bis(carboxymethyl)-7-[1-(2-hydroxyethylamino)-1-oxo-3-phenylmethoxypropan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is LQEWDUMPDKGTOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N5O9/c32-15-6-27-26(39)22(20-40-19-21-4-2-1-3-5-21)31-13-11-29(17-24(35)36)9-7-28(16-23(33)34)8-10-30(12-14-31)18-25(37)38/h1-5,22,32H,6-20H2,(H,27,39)(H,33,34)(H,35,36)(H,37,38).
What are the key properties of 2-[4,10-bis(carboxymethyl)-7-[1-(2-hydroxyethylamino)-1-oxo-3-phenylmethoxypropan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4,10-bis(carboxymethyl)-7-[1-(2-hydroxyethylamino)-1-oxo-3-phenylmethoxypropan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 567.64 g/mol, XLogP of -1.84, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,10-bis(carboxymethyl)-7-[1-(2-hydroxyethylamino)-1-oxo-3-phenylmethoxypropan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 54046893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).