N-[2-[4-[3-[2-(2-amino-2-oxoethoxy)ethyl]-2-oxo-1,3-benzoxazol-5-yl]phenyl]-1-cyanoethyl]-1,4-oxazepane-2-carboxamide

C26H29N5O6 — CID 177200503

IUPACN-[2-[4-[3-[2-(2-amino-2-oxoethoxy)ethyl]-2-oxo-1,3-benzoxazol-5-yl]phenyl]-1-cyanoethyl]-1,4-oxazepane-2-carboxamide
SMILESN#CC(Cc1ccc(-c2ccc3oc(=O)n(CCOCC(N)=O)c3c2)cc1)NC(=O)C1CNCCCO1
InChIInChI=1S/C26H29N5O6/c27-14-20(30-25(33)23-15-29-8-1-10-36-23)12-17-2-4-18(5-3-17)19-6-7-22-21(13-19)31(26(34)37-22)9-11-35-16-24(28)32/h2-7,13,20,23,29H,1,8-12,15-16H2,(H2,28,32)(H,30,33)
InChIKeyMGGZYNSTTMOITK-UHFFFAOYSA-N
MW507.55 g/mol
LogP0.69
Rot. Bonds10

About N-[2-[4-[3-[2-(2-amino-2-oxoethoxy)ethyl]-2-oxo-1,3-benzoxazol-5-yl]phenyl]-1-cyanoethyl]-1,4-oxazepane-2-carboxamide

N-[2-[4-[3-[2-(2-amino-2-oxoethoxy)ethyl]-2-oxo-1,3-benzoxazol-5-yl]phenyl]-1-cyanoethyl]-1,4-oxazepane-2-carboxamide (PubChem CID 177200503) has the molecular formula C26H29N5O6 and a molecular weight of 507.55 g/mol. Its IUPAC name is N-[2-[4-[3-[2-(2-amino-2-oxoethoxy)ethyl]-2-oxo-1,3-benzoxazol-5-yl]phenyl]-1-cyanoethyl]-1,4-oxazepane-2-carboxamide.

Molecular Properties

Compound NameN-[2-[4-[3-[2-(2-amino-2-oxoethoxy)ethyl]-2-oxo-1,3-benzoxazol-5-yl]phenyl]-1-cyanoethyl]-1,4-oxazepane-2-carboxamide
PubChem CID177200503
Molecular FormulaC26H29N5O6
Molecular Weight507.55 g/mol
Exact Mass507.21
IUPAC NameN-[2-[4-[3-[2-(2-amino-2-oxoethoxy)ethyl]-2-oxo-1,3-benzoxazol-5-yl]phenyl]-1-cyanoethyl]-1,4-oxazepane-2-carboxamide
SMILESN#CC(Cc1ccc(-c2ccc3oc(=O)n(CCOCC(N)=O)c3c2)cc1)NC(=O)C1CNCCCO1
InChIInChI=1S/C26H29N5O6/c27-14-20(30-25(33)23-15-29-8-1-10-36-23)12-17-2-4-18(5-3-17)19-6-7-22-21(13-19)31(26(34)37-22)9-11-35-16-24(28)32/h2-7,13,20,23,29H,1,8-12,15-16H2,(H2,28,32)(H,30,33)
InChIKeyMGGZYNSTTMOITK-UHFFFAOYSA-N
XLogP0.69
TPSA161.61 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.55
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[3-[2-(2-amino-2-oxoethoxy)ethyl]-2-oxo-1,3-benzoxazol-5-yl]phenyl]-1-cyanoethyl]-1,4-oxazepane-2-carboxamide?
The IUPAC name of N-[2-[4-[3-[2-(2-amino-2-oxoethoxy)ethyl]-2-oxo-1,3-benzoxazol-5-yl]phenyl]-1-cyanoethyl]-1,4-oxazepane-2-carboxamide (CID 177200503) is N-[2-[4-[3-[2-(2-amino-2-oxoethoxy)ethyl]-2-oxo-1,3-benzoxazol-5-yl]phenyl]-1-cyanoethyl]-1,4-oxazepane-2-carboxamide.
What is the SMILES notation for N-[2-[4-[3-[2-(2-amino-2-oxoethoxy)ethyl]-2-oxo-1,3-benzoxazol-5-yl]phenyl]-1-cyanoethyl]-1,4-oxazepane-2-carboxamide?
The canonical SMILES for N-[2-[4-[3-[2-(2-amino-2-oxoethoxy)ethyl]-2-oxo-1,3-benzoxazol-5-yl]phenyl]-1-cyanoethyl]-1,4-oxazepane-2-carboxamide is N#CC(Cc1ccc(-c2ccc3oc(=O)n(CCOCC(N)=O)c3c2)cc1)NC(=O)C1CNCCCO1.
What is the InChIKey of N-[2-[4-[3-[2-(2-amino-2-oxoethoxy)ethyl]-2-oxo-1,3-benzoxazol-5-yl]phenyl]-1-cyanoethyl]-1,4-oxazepane-2-carboxamide?
The InChIKey is MGGZYNSTTMOITK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O6/c27-14-20(30-25(33)23-15-29-8-1-10-36-23)12-17-2-4-18(5-3-17)19-6-7-22-21(13-19)31(26(34)37-22)9-11-35-16-24(28)32/h2-7,13,20,23,29H,1,8-12,15-16H2,(H2,28,32)(H,30,33).
What are the key properties of N-[2-[4-[3-[2-(2-amino-2-oxoethoxy)ethyl]-2-oxo-1,3-benzoxazol-5-yl]phenyl]-1-cyanoethyl]-1,4-oxazepane-2-carboxamide?
N-[2-[4-[3-[2-(2-amino-2-oxoethoxy)ethyl]-2-oxo-1,3-benzoxazol-5-yl]phenyl]-1-cyanoethyl]-1,4-oxazepane-2-carboxamide has a molecular weight of 507.55 g/mol, XLogP of 0.69, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[3-[2-(2-amino-2-oxoethoxy)ethyl]-2-oxo-1,3-benzoxazol-5-yl]phenyl]-1-cyanoethyl]-1,4-oxazepane-2-carboxamide is sourced from PubChem (CID 177200503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).