N-[2-[2-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyethoxy]ethoxy]ethyl]-2-[(5R,7S)-3-(4-nitrophenyl)-1-adamantyl]acetamide

C33H51N4O7P — CID 101121739

IUPACN-[2-[2-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyethoxy]ethoxy]ethyl]-2-[(5R,7S)-3-(4-nitrophenyl)-1-adamantyl]acetamide
SMILESCC(C)N(C(C)C)P(OCCC#N)OCCOCCOCCNC(=O)CC12C[C@H]3C[C@@H](C1)CC(c1ccc([N+](=O)[O-])cc1)(C3)C2
InChIInChI=1S/C33H51N4O7P/c1-25(2)36(26(3)4)45(43-12-5-10-34)44-17-16-42-15-14-41-13-11-35-31(38)23-32-19-27-18-28(20-32)22-33(21-27,24-32)29-6-8-30(9-7-29)37(39)40/h6-9,25-28H,5,11-24H2,1-4H3,(H,35,38)/t27-,28+,32?,33?,45?
InChIKeyKTJJCFHAHNZYGY-WSCSZUDCSA-N
MW646.77 g/mol
LogP6.26
Rot. Bonds20

About N-[2-[2-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyethoxy]ethoxy]ethyl]-2-[(5R,7S)-3-(4-nitrophenyl)-1-adamantyl]acetamide

N-[2-[2-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyethoxy]ethoxy]ethyl]-2-[(5R,7S)-3-(4-nitrophenyl)-1-adamantyl]acetamide (PubChem CID 101121739) has the molecular formula C33H51N4O7P and a molecular weight of 646.77 g/mol. Its IUPAC name is N-[2-[2-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyethoxy]ethoxy]ethyl]-2-[(5R,7S)-3-(4-nitrophenyl)-1-adamantyl]acetamide.

Molecular Properties

Compound NameN-[2-[2-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyethoxy]ethoxy]ethyl]-2-[(5R,7S)-3-(4-nitrophenyl)-1-adamantyl]acetamide
PubChem CID101121739
Molecular FormulaC33H51N4O7P
Molecular Weight646.77 g/mol
Exact Mass646.35
IUPAC NameN-[2-[2-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyethoxy]ethoxy]ethyl]-2-[(5R,7S)-3-(4-nitrophenyl)-1-adamantyl]acetamide
SMILESCC(C)N(C(C)C)P(OCCC#N)OCCOCCOCCNC(=O)CC12C[C@H]3C[C@@H](C1)CC(c1ccc([N+](=O)[O-])cc1)(C3)C2
InChIInChI=1S/C33H51N4O7P/c1-25(2)36(26(3)4)45(43-12-5-10-34)44-17-16-42-15-14-41-13-11-35-31(38)23-32-19-27-18-28(20-32)22-33(21-27,24-32)29-6-8-30(9-7-29)37(39)40/h6-9,25-28H,5,11-24H2,1-4H3,(H,35,38)/t27-,28+,32?,33?,45?
InChIKeyKTJJCFHAHNZYGY-WSCSZUDCSA-N
XLogP6.26
TPSA136.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.77
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyethoxy]ethoxy]ethyl]-2-[(5R,7S)-3-(4-nitrophenyl)-1-adamantyl]acetamide?
The IUPAC name of N-[2-[2-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyethoxy]ethoxy]ethyl]-2-[(5R,7S)-3-(4-nitrophenyl)-1-adamantyl]acetamide (CID 101121739) is N-[2-[2-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyethoxy]ethoxy]ethyl]-2-[(5R,7S)-3-(4-nitrophenyl)-1-adamantyl]acetamide.
What is the SMILES notation for N-[2-[2-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyethoxy]ethoxy]ethyl]-2-[(5R,7S)-3-(4-nitrophenyl)-1-adamantyl]acetamide?
The canonical SMILES for N-[2-[2-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyethoxy]ethoxy]ethyl]-2-[(5R,7S)-3-(4-nitrophenyl)-1-adamantyl]acetamide is CC(C)N(C(C)C)P(OCCC#N)OCCOCCOCCNC(=O)CC12C[C@H]3C[C@@H](C1)CC(c1ccc([N+](=O)[O-])cc1)(C3)C2.
What is the InChIKey of N-[2-[2-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyethoxy]ethoxy]ethyl]-2-[(5R,7S)-3-(4-nitrophenyl)-1-adamantyl]acetamide?
The InChIKey is KTJJCFHAHNZYGY-WSCSZUDCSA-N. The full InChI is InChI=1S/C33H51N4O7P/c1-25(2)36(26(3)4)45(43-12-5-10-34)44-17-16-42-15-14-41-13-11-35-31(38)23-32-19-27-18-28(20-32)22-33(21-27,24-32)29-6-8-30(9-7-29)37(39)40/h6-9,25-28H,5,11-24H2,1-4H3,(H,35,38)/t27-,28+,32?,33?,45?.
What are the key properties of N-[2-[2-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyethoxy]ethoxy]ethyl]-2-[(5R,7S)-3-(4-nitrophenyl)-1-adamantyl]acetamide?
N-[2-[2-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyethoxy]ethoxy]ethyl]-2-[(5R,7S)-3-(4-nitrophenyl)-1-adamantyl]acetamide has a molecular weight of 646.77 g/mol, XLogP of 6.26, 20 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyethoxy]ethoxy]ethyl]-2-[(5R,7S)-3-(4-nitrophenyl)-1-adamantyl]acetamide is sourced from PubChem (CID 101121739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).