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

C31H48N6O11 — CID 134552198

IUPACmethyl 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
SMILESCOC(=O)CN1CCN(CC(=O)OC)CCN(CC(=O)N(CC(=O)Oc2ccc([N+](=O)[O-])cc2)CC(C)C)CCN(CC(=O)OC)CC1
InChIInChI=1S/C31H48N6O11/c1-24(2)18-36(23-31(42)48-26-8-6-25(7-9-26)37(43)44)27(38)19-32-10-12-33(20-28(39)45-3)14-16-35(22-30(41)47-5)17-15-34(13-11-32)21-29(40)46-4/h6-9,24H,10-23H2,1-5H3
InChIKeyOLEZAFYVEYEKHH-UHFFFAOYSA-N
MW680.76 g/mol
LogP-0.27
Rot. Bonds14

About 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

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 (PubChem CID 134552198) has the molecular formula C31H48N6O11 and a molecular weight of 680.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID134552198
Molecular FormulaC31H48N6O11
Molecular Weight680.76 g/mol
Exact Mass680.34
IUPAC Namemethyl 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
SMILESCOC(=O)CN1CCN(CC(=O)OC)CCN(CC(=O)N(CC(=O)Oc2ccc([N+](=O)[O-])cc2)CC(C)C)CCN(CC(=O)OC)CC1
InChIInChI=1S/C31H48N6O11/c1-24(2)18-36(23-31(42)48-26-8-6-25(7-9-26)37(43)44)27(38)19-32-10-12-33(20-28(39)45-3)14-16-35(22-30(41)47-5)17-15-34(13-11-32)21-29(40)46-4/h6-9,24H,10-23H2,1-5H3
InChIKeyOLEZAFYVEYEKHH-UHFFFAOYSA-N
XLogP-0.27
TPSA181.61 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.76
LogP ≤ 5-0.27
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-[4,7-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 with MolForge

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Related Compounds

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
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-[(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
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-[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetate
CID 18790421
methyl 2-(4-nitro-N-propan-2-ylanilino)acetate
CID 62006673
CID 174317395
CID 174317395
5-methylhexan-2-yl (4-nitrophenyl) carbonate
CID 54052953
3-(4-nitrophenoxy)-3-oxopropanoic acid
CID 14314981
(4-nitrophenyl) 5-nitrooxyhexanoate
CID 87101565
2-[ethyl-[2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetic acid
CID 134552153

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)CN1CCN(CC(=O)OC)CCN(CC(=O)N(CC(=O)Oc2ccc([N+](=O)[O-])cc2)CC(C)C)CCN(CC(=O)OC)CC1.
What is the InChIKey of 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?
The InChIKey is OLEZAFYVEYEKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48N6O11/c1-24(2)18-36(23-31(42)48-26-8-6-25(7-9-26)37(43)44)27(38)19-32-10-12-33(20-28(39)45-3)14-16-35(22-30(41)47-5)17-15-34(13-11-32)21-29(40)46-4/h6-9,24H,10-23H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 680.76 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-[4,7-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 is sourced from PubChem (CID 134552198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).