methyl 2-[4-[2-[benzyl-[2-(4-nitrophenoxy)-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate

C34H46N6O11 — CID 134551991

IUPACmethyl 2-[4-[2-[benzyl-[2-(4-nitrophenoxy)-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
SMILESCOC(=O)CN1CCN(CC(=O)OC)CCN(CC(=O)N(CC(=O)Oc2ccc([N+](=O)[O-])cc2)Cc2ccccc2)CCN(CC(=O)OC)CC1
InChIInChI=1S/C34H46N6O11/c1-48-31(42)23-36-15-13-35(14-16-37(24-32(43)49-2)18-20-38(19-17-36)25-33(44)50-3)22-30(41)39(21-27-7-5-4-6-8-27)26-34(45)51-29-11-9-28(10-12-29)40(46)47/h4-12H,13-26H2,1-3H3
InChIKeyQMLRNKTXWMIYLO-UHFFFAOYSA-N
MW714.77 g/mol
LogP0.27
Rot. Bonds14

About methyl 2-[4-[2-[benzyl-[2-(4-nitrophenoxy)-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate

methyl 2-[4-[2-[benzyl-[2-(4-nitrophenoxy)-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate (PubChem CID 134551991) has the molecular formula C34H46N6O11 and a molecular weight of 714.77 g/mol. Its IUPAC name is methyl 2-[4-[2-[benzyl-[2-(4-nitrophenoxy)-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[2-[benzyl-[2-(4-nitrophenoxy)-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
PubChem CID134551991
Molecular FormulaC34H46N6O11
Molecular Weight714.77 g/mol
Exact Mass714.32
IUPAC Namemethyl 2-[4-[2-[benzyl-[2-(4-nitrophenoxy)-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
SMILESCOC(=O)CN1CCN(CC(=O)OC)CCN(CC(=O)N(CC(=O)Oc2ccc([N+](=O)[O-])cc2)Cc2ccccc2)CCN(CC(=O)OC)CC1
InChIInChI=1S/C34H46N6O11/c1-48-31(42)23-36-15-13-35(14-16-37(24-32(43)49-2)18-20-38(19-17-36)25-33(44)50-3)22-30(41)39(21-27-7-5-4-6-8-27)26-34(45)51-29-11-9-28(10-12-29)40(46)47/h4-12H,13-26H2,1-3H3
InChIKeyQMLRNKTXWMIYLO-UHFFFAOYSA-N
XLogP0.27
TPSA181.61 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.77
LogP ≤ 50.27
H-Bond Donors ≤ 50
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'}

Analyze methyl 2-[4-[2-[benzyl-[2-(4-nitrophenoxy)-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate with MolForge

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Related Compounds

2-[(8Z)-4-[2-[benzyl-[2-(4-nitrophenoxy)-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-8-en-1-yl]acetic acid
CID 156905095
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
2-[4,7-bis(carboxylatomethyl)-10-[2-[2-methoxyethyl-[2-(4-nitrophenoxy)-2-oxoethyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)
CID 134540778
(4-nitrophenyl) 1-(2-methoxy-2-oxoethyl)piperidine-4-carboxylate
CID 19391346
2-[4-(carboxylatomethyl)-7-(carboxymethyl)-10-[2-[cyclopentyl-[2-(4-nitrophenoxy)-2-oxoethyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)
CID 159622087
(4-nitrophenyl) 2-[methyl(phenylmethoxycarbonyl)amino]acetate
CID 21283416
(4-nitrophenyl) 2-benzylsulfanylacetate
CID 14410541
2-[(4-methoxyphenyl)methyl-[2-(4-nitrophenyl)acetyl]amino]acetic acid
CID 174174199
(4-nitrophenyl) 2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylacetyl)amino]acetate
CID 11729363
methyl 2-(N-(4-nitrophenyl)anilino)acetate
CID 54362794
(4-nitrophenyl) N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]carbamate
CID 176617191
2-[(8Z)-4-[2-[benzyl(carboxymethyl)amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-8-en-1-yl]acetic acid;gadolinium
CID 156905100

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-[benzyl-[2-(4-nitrophenoxy)-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate?
The IUPAC name of methyl 2-[4-[2-[benzyl-[2-(4-nitrophenoxy)-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate (CID 134551991) is methyl 2-[4-[2-[benzyl-[2-(4-nitrophenoxy)-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-[2-[benzyl-[2-(4-nitrophenoxy)-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate?
The canonical SMILES for methyl 2-[4-[2-[benzyl-[2-(4-nitrophenoxy)-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate is COC(=O)CN1CCN(CC(=O)OC)CCN(CC(=O)N(CC(=O)Oc2ccc([N+](=O)[O-])cc2)Cc2ccccc2)CCN(CC(=O)OC)CC1.
What is the InChIKey of methyl 2-[4-[2-[benzyl-[2-(4-nitrophenoxy)-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate?
The InChIKey is QMLRNKTXWMIYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N6O11/c1-48-31(42)23-36-15-13-35(14-16-37(24-32(43)49-2)18-20-38(19-17-36)25-33(44)50-3)22-30(41)39(21-27-7-5-4-6-8-27)26-34(45)51-29-11-9-28(10-12-29)40(46)47/h4-12H,13-26H2,1-3H3.
What are the key properties of methyl 2-[4-[2-[benzyl-[2-(4-nitrophenoxy)-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate?
methyl 2-[4-[2-[benzyl-[2-(4-nitrophenoxy)-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate has a molecular weight of 714.77 g/mol, XLogP of 0.27, 14 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-[benzyl-[2-(4-nitrophenoxy)-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate is sourced from PubChem (CID 134551991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).