4-amino-N-[(1S)-1-cyano-2-[4-[3-[2-[3-(2-ethoxyethylamino)-3-oxopropoxy]ethyl]-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]oxane-4-carboxamide

C31H39N5O7 — CID 177200749

IUPAC4-amino-N-[(1S)-1-cyano-2-[4-[3-[2-[3-(2-ethoxyethylamino)-3-oxopropoxy]ethyl]-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]oxane-4-carboxamide
SMILESCCOCCNC(=O)CCOCCn1c(=O)oc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)C4(N)CCOCC4)cc3)cc21
InChIInChI=1S/C31H39N5O7/c1-2-40-17-12-34-28(37)9-14-41-18-13-36-26-20-24(7-8-27(26)43-30(36)39)23-5-3-22(4-6-23)19-25(21-32)35-29(38)31(33)10-15-42-16-11-31/h3-8,20,25H,2,9-19,33H2,1H3,(H,34,37)(H,35,38)/t25-/m0/s1
InChIKeyWKPVNJVFFRUNOW-VWLOTQADSA-N
MW593.68 g/mol
LogP1.88
Rot. Bonds15

About 4-amino-N-[(1S)-1-cyano-2-[4-[3-[2-[3-(2-ethoxyethylamino)-3-oxopropoxy]ethyl]-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]oxane-4-carboxamide

4-amino-N-[(1S)-1-cyano-2-[4-[3-[2-[3-(2-ethoxyethylamino)-3-oxopropoxy]ethyl]-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]oxane-4-carboxamide (PubChem CID 177200749) has the molecular formula C31H39N5O7 and a molecular weight of 593.68 g/mol. Its IUPAC name is 4-amino-N-[(1S)-1-cyano-2-[4-[3-[2-[3-(2-ethoxyethylamino)-3-oxopropoxy]ethyl]-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-amino-N-[(1S)-1-cyano-2-[4-[3-[2-[3-(2-ethoxyethylamino)-3-oxopropoxy]ethyl]-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]oxane-4-carboxamide
PubChem CID177200749
Molecular FormulaC31H39N5O7
Molecular Weight593.68 g/mol
Exact Mass593.28
IUPAC Name4-amino-N-[(1S)-1-cyano-2-[4-[3-[2-[3-(2-ethoxyethylamino)-3-oxopropoxy]ethyl]-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]oxane-4-carboxamide
SMILESCCOCCNC(=O)CCOCCn1c(=O)oc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)C4(N)CCOCC4)cc3)cc21
InChIInChI=1S/C31H39N5O7/c1-2-40-17-12-34-28(37)9-14-41-18-13-36-26-20-24(7-8-27(26)43-30(36)39)23-5-3-22(4-6-23)19-25(21-32)35-29(38)31(33)10-15-42-16-11-31/h3-8,20,25H,2,9-19,33H2,1H3,(H,34,37)(H,35,38)/t25-/m0/s1
InChIKeyWKPVNJVFFRUNOW-VWLOTQADSA-N
XLogP1.88
TPSA170.84 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.68
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-amino-N-[(1S)-1-cyano-2-[4-[3-[2-[3-(2-ethoxyethylamino)-3-oxopropoxy]ethyl]-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]oxane-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(1S)-1-cyano-2-[4-[3-[2-[3-(2-ethoxyethylamino)-3-oxopropoxy]ethyl]-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]oxane-4-carboxamide?
The IUPAC name of 4-amino-N-[(1S)-1-cyano-2-[4-[3-[2-[3-(2-ethoxyethylamino)-3-oxopropoxy]ethyl]-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]oxane-4-carboxamide (CID 177200749) is 4-amino-N-[(1S)-1-cyano-2-[4-[3-[2-[3-(2-ethoxyethylamino)-3-oxopropoxy]ethyl]-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]oxane-4-carboxamide.
What is the SMILES notation for 4-amino-N-[(1S)-1-cyano-2-[4-[3-[2-[3-(2-ethoxyethylamino)-3-oxopropoxy]ethyl]-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]oxane-4-carboxamide?
The canonical SMILES for 4-amino-N-[(1S)-1-cyano-2-[4-[3-[2-[3-(2-ethoxyethylamino)-3-oxopropoxy]ethyl]-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]oxane-4-carboxamide is CCOCCNC(=O)CCOCCn1c(=O)oc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)C4(N)CCOCC4)cc3)cc21.
What is the InChIKey of 4-amino-N-[(1S)-1-cyano-2-[4-[3-[2-[3-(2-ethoxyethylamino)-3-oxopropoxy]ethyl]-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]oxane-4-carboxamide?
The InChIKey is WKPVNJVFFRUNOW-VWLOTQADSA-N. The full InChI is InChI=1S/C31H39N5O7/c1-2-40-17-12-34-28(37)9-14-41-18-13-36-26-20-24(7-8-27(26)43-30(36)39)23-5-3-22(4-6-23)19-25(21-32)35-29(38)31(33)10-15-42-16-11-31/h3-8,20,25H,2,9-19,33H2,1H3,(H,34,37)(H,35,38)/t25-/m0/s1.
What are the key properties of 4-amino-N-[(1S)-1-cyano-2-[4-[3-[2-[3-(2-ethoxyethylamino)-3-oxopropoxy]ethyl]-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]oxane-4-carboxamide?
4-amino-N-[(1S)-1-cyano-2-[4-[3-[2-[3-(2-ethoxyethylamino)-3-oxopropoxy]ethyl]-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]oxane-4-carboxamide has a molecular weight of 593.68 g/mol, XLogP of 1.88, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(1S)-1-cyano-2-[4-[3-[2-[3-(2-ethoxyethylamino)-3-oxopropoxy]ethyl]-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]oxane-4-carboxamide is sourced from PubChem (CID 177200749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).