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

C47H50N6O13 — CID 159996472

IUPAC2-[[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
SMILESO=C(O)CNC(=O)c1cccc(Nc2cc(N3CCC[C@H](C(=O)CCCCOCCOCCOCCCCc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])C3)c3noc4c3c2C(=O)c2ccccc2-4)c1
InChIInChI=1S/C47H50N6O13/c54-40(15-4-6-20-64-22-24-65-23-21-63-19-5-3-9-30-16-17-34(52(59)60)26-38(30)53(61)62)32-11-8-18-51(29-32)39-27-37(49-33-12-7-10-31(25-33)47(58)48-28-41(55)56)42-43-44(39)50-66-46(43)36-14-2-1-13-35(36)45(42)57/h1-2,7,10,12-14,16-17,25-27,32,49H,3-6,8-9,11,15,18-24,28-29H2,(H,48,58)(H,55,56)/t32-/m0/s1
InChIKeyOHPJGNWYWYSOMN-YTTGMZPUSA-N
MW906.95 g/mol
LogP7.44
Rot. Bonds25

About 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

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 (PubChem CID 159996472) has the molecular formula C47H50N6O13 and a molecular weight of 906.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID159996472
Molecular FormulaC47H50N6O13
Molecular Weight906.95 g/mol
Exact Mass906.34
IUPAC Name2-[[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
SMILESO=C(O)CNC(=O)c1cccc(Nc2cc(N3CCC[C@H](C(=O)CCCCOCCOCCOCCCCc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])C3)c3noc4c3c2C(=O)c2ccccc2-4)c1
InChIInChI=1S/C47H50N6O13/c54-40(15-4-6-20-64-22-24-65-23-21-63-19-5-3-9-30-16-17-34(52(59)60)26-38(30)53(61)62)32-11-8-18-51(29-32)39-27-37(49-33-12-7-10-31(25-33)47(58)48-28-41(55)56)42-43-44(39)50-66-46(43)36-14-2-1-13-35(36)45(42)57/h1-2,7,10,12-14,16-17,25-27,32,49H,3-6,8-9,11,15,18-24,28-29H2,(H,48,58)(H,55,56)/t32-/m0/s1
InChIKeyOHPJGNWYWYSOMN-YTTGMZPUSA-N
XLogP7.44
TPSA255.81 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds25
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500906.95
LogP ≤ 57.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

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'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)CNC(=O)c1cccc(Nc2cc(N3CCC[C@H](C(=O)CCCCOCCOCCOCCCCc4ccc([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-[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?
The InChIKey is OHPJGNWYWYSOMN-YTTGMZPUSA-N. The full InChI is InChI=1S/C47H50N6O13/c54-40(15-4-6-20-64-22-24-65-23-21-63-19-5-3-9-30-16-17-34(52(59)60)26-38(30)53(61)62)32-11-8-18-51(29-32)39-27-37(49-33-12-7-10-31(25-33)47(58)48-28-41(55)56)42-43-44(39)50-66-46(43)36-14-2-1-13-35(36)45(42)57/h1-2,7,10,12-14,16-17,25-27,32,49H,3-6,8-9,11,15,18-24,28-29H2,(H,48,58)(H,55,56)/t32-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 906.95 g/mol, XLogP of 7.44, 25 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159996472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).