2-[[3-[[12-[(3S)-3-[5-[2-[2-[2-[2-[2-[2-[4-(2,4-dinitrophenyl)butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentanoyl]piperidin-1-yl]-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoyl]amino]acetic acid

C55H66N6O17 — CID 158404806

IUPAC2-[[3-[[12-[(3S)-3-[5-[2-[2-[2-[2-[2-[2-[4-(2,4-dinitrophenyl)butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentanoyl]piperidin-1-yl]-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1cccc(Nc2cc(N3CCC[C@H](C(=O)CCCCOCCOCCOCCOCCOCCOCCOCCCCc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])C3)c3noc4c3c2C(=O)c2ccccc2-4)c1
InChIInChI=1S/C55H66N6O17/c62-48(15-4-6-20-72-22-24-74-26-28-76-30-32-77-31-29-75-27-25-73-23-21-71-19-5-3-9-38-16-17-42(60(67)68)34-46(38)61(69)70)40-11-8-18-59(37-40)47-35-45(57-41-12-7-10-39(33-41)55(66)56-36-49(63)64)50-51-52(47)58-78-54(51)44-14-2-1-13-43(44)53(50)65/h1-2,7,10,12-14,16-17,33-35,40,57H,3-6,8-9,11,15,18-32,36-37H2,(H,56,66)(H,63,64)/t40-/m0/s1
InChIKeyFEAHRIFXQKNZDH-FAIXQHPJSA-N
MW1083.16 g/mol
LogP7.51
Rot. Bonds37

About 2-[[3-[[12-[(3S)-3-[5-[2-[2-[2-[2-[2-[2-[4-(2,4-dinitrophenyl)butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentanoyl]piperidin-1-yl]-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoyl]amino]acetic acid

2-[[3-[[12-[(3S)-3-[5-[2-[2-[2-[2-[2-[2-[4-(2,4-dinitrophenyl)butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentanoyl]piperidin-1-yl]-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoyl]amino]acetic acid (PubChem CID 158404806) has the molecular formula C55H66N6O17 and a molecular weight of 1083.16 g/mol. Its IUPAC name is 2-[[3-[[12-[(3S)-3-[5-[2-[2-[2-[2-[2-[2-[4-(2,4-dinitrophenyl)butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentanoyl]piperidin-1-yl]-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[3-[[12-[(3S)-3-[5-[2-[2-[2-[2-[2-[2-[4-(2,4-dinitrophenyl)butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentanoyl]piperidin-1-yl]-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoyl]amino]acetic acid
PubChem CID158404806
Molecular FormulaC55H66N6O17
Molecular Weight1083.16 g/mol
Exact Mass1082.45
IUPAC Name2-[[3-[[12-[(3S)-3-[5-[2-[2-[2-[2-[2-[2-[4-(2,4-dinitrophenyl)butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentanoyl]piperidin-1-yl]-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1cccc(Nc2cc(N3CCC[C@H](C(=O)CCCCOCCOCCOCCOCCOCCOCCOCCCCc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])C3)c3noc4c3c2C(=O)c2ccccc2-4)c1
InChIInChI=1S/C55H66N6O17/c62-48(15-4-6-20-72-22-24-74-26-28-76-30-32-77-31-29-75-27-25-73-23-21-71-19-5-3-9-38-16-17-42(60(67)68)34-46(38)61(69)70)40-11-8-18-59(37-40)47-35-45(57-41-12-7-10-39(33-41)55(66)56-36-49(63)64)50-51-52(47)58-78-54(51)44-14-2-1-13-43(44)53(50)65/h1-2,7,10,12-14,16-17,33-35,40,57H,3-6,8-9,11,15,18-32,36-37H2,(H,56,66)(H,63,64)/t40-/m0/s1
InChIKeyFEAHRIFXQKNZDH-FAIXQHPJSA-N
XLogP7.51
TPSA292.73 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds37
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001083.16
LogP ≤ 57.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'quinone_B(5)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[[3-[[12-[(3S)-3-[5-[2-[2-[2-[2-[2-[2-[4-(2,4-dinitrophenyl)butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentanoyl]piperidin-1-yl]-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoyl]amino]acetic acid with MolForge

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Related Compounds

2-[[3-[[12-[(3S)-3-[5-[2-[2-[4-(2,4-dinitrophenyl)butoxy]ethoxy]ethoxy]pentanoyl]piperidin-1-yl]-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoyl]amino]acetic acid
CID 159996472
3-[[12-[(3S)-3-[5-[2-[2-[4-(2,4-dinitrophenyl)butoxy]ethoxy]ethoxy]pentanoyl]piperidin-1-yl]-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoic acid
CID 159275996
3-[[12-[(3R)-3-[4-[2-[2-[2-[2-[2-[2-[3-(2,4-dinitrophenyl)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]piperidin-1-yl]-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoic acid
CID 157487336
2-[[3-[[12-[(3S)-3-[3-[2-[2-[3-(2,4-dinitroanilino)propoxy]ethoxy]ethoxy]propylcarbamoyl]piperidin-1-yl]-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoyl]amino]acetic acid
CID 126565597
4-[[12-(3-methylpiperidin-1-yl)-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoate
CID 3281694
ethyl 1-[10-(3-ethoxycarbonylanilino)-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-12-yl]piperidine-4-carboxylate
CID 4303153
(3S)-1-[10-(2,5-disulfoanilino)-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-12-yl]piperidine-3-carboxylic acid
CID 146385444
ethyl (3S)-1-[8-oxo-10-(3,4,5-trimethoxyanilino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-12-yl]piperidine-3-carboxylate
CID 98182793
ethyl 1-[10-(cyclohexylamino)-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-12-yl]piperidine-3-carboxylate
CID 20868041
10-(3-ethoxypropylamino)-12-(3-methylpiperidin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
CID 20868319
4-[[12-(3,5-dimethylpiperidin-1-yl)-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoic acid
CID 3676141
10-(3-nitroanilino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
CID 1115343

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[12-[(3S)-3-[5-[2-[2-[2-[2-[2-[2-[4-(2,4-dinitrophenyl)butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentanoyl]piperidin-1-yl]-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoyl]amino]acetic acid?
The IUPAC name of 2-[[3-[[12-[(3S)-3-[5-[2-[2-[2-[2-[2-[2-[4-(2,4-dinitrophenyl)butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentanoyl]piperidin-1-yl]-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoyl]amino]acetic acid (CID 158404806) is 2-[[3-[[12-[(3S)-3-[5-[2-[2-[2-[2-[2-[2-[4-(2,4-dinitrophenyl)butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentanoyl]piperidin-1-yl]-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[3-[[12-[(3S)-3-[5-[2-[2-[2-[2-[2-[2-[4-(2,4-dinitrophenyl)butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentanoyl]piperidin-1-yl]-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoyl]amino]acetic acid?
The canonical SMILES for 2-[[3-[[12-[(3S)-3-[5-[2-[2-[2-[2-[2-[2-[4-(2,4-dinitrophenyl)butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentanoyl]piperidin-1-yl]-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoyl]amino]acetic acid is O=C(O)CNC(=O)c1cccc(Nc2cc(N3CCC[C@H](C(=O)CCCCOCCOCCOCCOCCOCCOCCOCCCCc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])C3)c3noc4c3c2C(=O)c2ccccc2-4)c1.
What is the InChIKey of 2-[[3-[[12-[(3S)-3-[5-[2-[2-[2-[2-[2-[2-[4-(2,4-dinitrophenyl)butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentanoyl]piperidin-1-yl]-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoyl]amino]acetic acid?
The InChIKey is FEAHRIFXQKNZDH-FAIXQHPJSA-N. The full InChI is InChI=1S/C55H66N6O17/c62-48(15-4-6-20-72-22-24-74-26-28-76-30-32-77-31-29-75-27-25-73-23-21-71-19-5-3-9-38-16-17-42(60(67)68)34-46(38)61(69)70)40-11-8-18-59(37-40)47-35-45(57-41-12-7-10-39(33-41)55(66)56-36-49(63)64)50-51-52(47)58-78-54(51)44-14-2-1-13-43(44)53(50)65/h1-2,7,10,12-14,16-17,33-35,40,57H,3-6,8-9,11,15,18-32,36-37H2,(H,56,66)(H,63,64)/t40-/m0/s1.
What are the key properties of 2-[[3-[[12-[(3S)-3-[5-[2-[2-[2-[2-[2-[2-[4-(2,4-dinitrophenyl)butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentanoyl]piperidin-1-yl]-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoyl]amino]acetic acid?
2-[[3-[[12-[(3S)-3-[5-[2-[2-[2-[2-[2-[2-[4-(2,4-dinitrophenyl)butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentanoyl]piperidin-1-yl]-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoyl]amino]acetic acid has a molecular weight of 1083.16 g/mol, XLogP of 7.51, 37 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[12-[(3S)-3-[5-[2-[2-[2-[2-[2-[2-[4-(2,4-dinitrophenyl)butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentanoyl]piperidin-1-yl]-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoyl]amino]acetic acid is sourced from PubChem (CID 158404806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).