(4-nitrophenyl) 2-[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetate

C37H60N6O11 — CID 18790421

IUPAC(4-nitrophenyl) 2-[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetate
SMILESCC(C(=O)NCC(=O)Oc1ccc([N+](=O)[O-])cc1)N1CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C37H60N6O11/c1-27(34(48)38-23-30(44)51-29-13-11-28(12-14-29)43(49)50)42-21-19-40(25-32(46)53-36(5,6)7)17-15-39(24-31(45)52-35(2,3)4)16-18-41(20-22-42)26-33(47)54-37(8,9)10/h11-14,27H,15-26H2,1-10H3,(H,38,48)
InChIKeyCZBOBCRUMUOMBV-UHFFFAOYSA-N
MW764.92 g/mol
LogP2.25
Rot. Bonds12

About (4-nitrophenyl) 2-[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetate

(4-nitrophenyl) 2-[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetate (PubChem CID 18790421) has the molecular formula C37H60N6O11 and a molecular weight of 764.92 g/mol. Its IUPAC name is (4-nitrophenyl) 2-[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetate.

Molecular Properties

Compound Name(4-nitrophenyl) 2-[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetate
PubChem CID18790421
Molecular FormulaC37H60N6O11
Molecular Weight764.92 g/mol
Exact Mass764.43
IUPAC Name(4-nitrophenyl) 2-[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetate
SMILESCC(C(=O)NCC(=O)Oc1ccc([N+](=O)[O-])cc1)N1CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C37H60N6O11/c1-27(34(48)38-23-30(44)51-29-13-11-28(12-14-29)43(49)50)42-21-19-40(25-32(46)53-36(5,6)7)17-15-39(24-31(45)52-35(2,3)4)16-18-41(20-22-42)26-33(47)54-37(8,9)10/h11-14,27H,15-26H2,1-10H3,(H,38,48)
InChIKeyCZBOBCRUMUOMBV-UHFFFAOYSA-N
XLogP2.25
TPSA190.40 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.92
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,10-bis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 50936681
2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]-4-(4-nitrophenyl)butanoic acid
CID 139570247
methyl 2-[4,7-bis(2-methoxy-2-oxoethyl)-10-[2-[2-methylpropyl-[2-(4-nitrophenoxy)-2-oxoethyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 134552198
tert-butyl 2-[4-[1-[(2,4-dimethoxyphenyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-(4-nitrophenyl)propan-2-yl]-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetate
CID 59622859
(2S)-2-[4-(4-nitrophenyl)piperazin-1-yl]-N-propylpropanamide
CID 40741789
2-[[2-[[2-(4-nitrophenoxy)-2-oxoethyl]amino]-2-oxoacetyl]amino]acetic acid
CID 141232327
(4-nitrophenyl) 1-(2-methoxy-2-oxoethyl)piperidine-4-carboxylate
CID 19391346
(4-nitrophenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7021877
tert-butyl (4-nitrophenyl) carbonate;ethane
CID 143603292
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[4-(4-nitrophenyl)piperazin-1-yl]propanamide
CID 42913625
(2S)-2-[4-[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]-1,4-diazepan-1-yl]-N-(4-nitrophenyl)propanamide
CID 26008277
methyl (3S)-3-[(2-aminoacetyl)amino]-4-[[2-(4-nitrophenoxy)-2-oxoethyl]amino]-4-oxobutanoate;hydrobromide
CID 131872761

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 2-[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetate?
The IUPAC name of (4-nitrophenyl) 2-[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetate (CID 18790421) is (4-nitrophenyl) 2-[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetate.
What is the SMILES notation for (4-nitrophenyl) 2-[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetate?
The canonical SMILES for (4-nitrophenyl) 2-[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetate is CC(C(=O)NCC(=O)Oc1ccc([N+](=O)[O-])cc1)N1CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC1.
What is the InChIKey of (4-nitrophenyl) 2-[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetate?
The InChIKey is CZBOBCRUMUOMBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H60N6O11/c1-27(34(48)38-23-30(44)51-29-13-11-28(12-14-29)43(49)50)42-21-19-40(25-32(46)53-36(5,6)7)17-15-39(24-31(45)52-35(2,3)4)16-18-41(20-22-42)26-33(47)54-37(8,9)10/h11-14,27H,15-26H2,1-10H3,(H,38,48).
What are the key properties of (4-nitrophenyl) 2-[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetate?
(4-nitrophenyl) 2-[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetate has a molecular weight of 764.92 g/mol, XLogP of 2.25, 12 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 2-[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetate is sourced from PubChem (CID 18790421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).