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

C31H38N6O11 — CID 156905095

IUPAC2-[(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
SMILESO=C(O)CN1/C=C\N(CC(=O)O)CCN(CC(=O)N(CC(=O)Oc2ccc([N+](=O)[O-])cc2)Cc2ccccc2)CCN(CC(=O)O)CC1
InChIInChI=1S/C31H38N6O11/c38-27(36(18-24-4-2-1-3-5-24)23-31(45)48-26-8-6-25(7-9-26)37(46)47)19-32-10-12-33(20-28(39)40)14-16-35(22-30(43)44)17-15-34(13-11-32)21-29(41)42/h1-9,14,16H,10-13,15,17-23H2,(H,39,40)(H,41,42)(H,43,44)/b16-14-
InChIKeyLTULTHATGQFTDJ-PEZBUJJGSA-N
MW670.68 g/mol
LogP0.48
Rot. Bonds14

About 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

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 (PubChem CID 156905095) has the molecular formula C31H38N6O11 and a molecular weight of 670.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID156905095
Molecular FormulaC31H38N6O11
Molecular Weight670.68 g/mol
Exact Mass670.26
IUPAC Name2-[(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
SMILESO=C(O)CN1/C=C\N(CC(=O)O)CCN(CC(=O)N(CC(=O)Oc2ccc([N+](=O)[O-])cc2)Cc2ccccc2)CCN(CC(=O)O)CC1
InChIInChI=1S/C31H38N6O11/c38-27(36(18-24-4-2-1-3-5-24)23-31(45)48-26-8-6-25(7-9-26)37(46)47)19-32-10-12-33(20-28(39)40)14-16-35(22-30(43)44)17-15-34(13-11-32)21-29(41)42/h1-9,14,16H,10-13,15,17-23H2,(H,39,40)(H,41,42)(H,43,44)/b16-14-
InChIKeyLTULTHATGQFTDJ-PEZBUJJGSA-N
XLogP0.48
TPSA214.61 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.68
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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 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-[(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
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
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
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-[4,10-bis(carboxymethyl)-7-[2-(3-nitrophenoxy)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 10075529
(4-nitrophenyl) 2-[methyl(phenylmethoxycarbonyl)amino]acetate
CID 21283416
(4-nitrophenyl) 2-benzylsulfanylacetate
CID 14410541
2-[4-[1-[bis(carboxymethyl)amino]-3-(4-nitrophenyl)propan-2-yl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 59622857
(4-nitrophenyl) N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]carbamate
CID 176617191
2-[4-(4-nitrophenyl)piperazin-1-yl]acetic acid
CID 43397285
3-(4-nitrophenoxy)-3-oxopropanoic acid
CID 14314981

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)CN1/C=C\N(CC(=O)O)CCN(CC(=O)N(CC(=O)Oc2ccc([N+](=O)[O-])cc2)Cc2ccccc2)CCN(CC(=O)O)CC1.
What is the InChIKey of 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?
The InChIKey is LTULTHATGQFTDJ-PEZBUJJGSA-N. The full InChI is InChI=1S/C31H38N6O11/c38-27(36(18-24-4-2-1-3-5-24)23-31(45)48-26-8-6-25(7-9-26)37(46)47)19-32-10-12-33(20-28(39)40)14-16-35(22-30(43)44)17-15-34(13-11-32)21-29(41)42/h1-9,14,16H,10-13,15,17-23H2,(H,39,40)(H,41,42)(H,43,44)/b16-14-.
What are the key properties of 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?
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 has a molecular weight of 670.68 g/mol, XLogP of 0.48, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156905095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).