N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[4-(1-methylpyrazol-4-yl)phenyl]ethoxy]propanamide;(2R,3R)-2,3-dihydroxybutanedioic acid

C37H49N5O11 — CID 53247064

IUPACN-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[4-(1-methylpyrazol-4-yl)phenyl]ethoxy]propanamide;(2R,3R)-2,3-dihydroxybutanedioic acid
SMILESCn1cc(-c2ccc(CCOCCC(=O)N(CCNCCc3ccc(O)c4c3OCC(=O)N4)C3CCCCC3)cc2)cn1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C33H43N5O5.C4H6O6/c1-37-22-27(21-35-37)25-9-7-24(8-10-25)14-19-42-20-15-31(41)38(28-5-3-2-4-6-28)18-17-34-16-13-26-11-12-29(39)32-33(26)43-23-30(40)36-32;5-1(3(7)8)2(6)4(9)10/h7-12,21-22,28,34,39H,2-6,13-20,23H2,1H3,(H,36,40);1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
InChIKeyALIUWYSSRWTHNK-LREBCSMRSA-N
MW739.82 g/mol
LogP1.94
Rot. Bonds17

About N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[4-(1-methylpyrazol-4-yl)phenyl]ethoxy]propanamide;(2R,3R)-2,3-dihydroxybutanedioic acid

N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[4-(1-methylpyrazol-4-yl)phenyl]ethoxy]propanamide;(2R,3R)-2,3-dihydroxybutanedioic acid (PubChem CID 53247064) has the molecular formula C37H49N5O11 and a molecular weight of 739.82 g/mol. Its IUPAC name is N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[4-(1-methylpyrazol-4-yl)phenyl]ethoxy]propanamide;(2R,3R)-2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound NameN-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[4-(1-methylpyrazol-4-yl)phenyl]ethoxy]propanamide;(2R,3R)-2,3-dihydroxybutanedioic acid
PubChem CID53247064
Molecular FormulaC37H49N5O11
Molecular Weight739.82 g/mol
Exact Mass739.34
IUPAC NameN-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[4-(1-methylpyrazol-4-yl)phenyl]ethoxy]propanamide;(2R,3R)-2,3-dihydroxybutanedioic acid
SMILESCn1cc(-c2ccc(CCOCCC(=O)N(CCNCCc3ccc(O)c4c3OCC(=O)N4)C3CCCCC3)cc2)cn1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C33H43N5O5.C4H6O6/c1-37-22-27(21-35-37)25-9-7-24(8-10-25)14-19-42-20-15-31(41)38(28-5-3-2-4-6-28)18-17-34-16-13-26-11-12-29(39)32-33(26)43-23-30(40)36-32;5-1(3(7)8)2(6)4(9)10/h7-12,21-22,28,34,39H,2-6,13-20,23H2,1H3,(H,36,40);1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
InChIKeyALIUWYSSRWTHNK-LREBCSMRSA-N
XLogP1.94
TPSA233.01 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500739.82
LogP ≤ 51.94
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[4-(1-methylpyrazol-4-yl)phenyl]ethoxy]propanamide;(2R,3R)-2,3-dihydroxybutanedioic acid with MolForge

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Related Compounds

CID 59290361
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CID 67075808
CID 67075808
CID 67075809
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CID 67075817
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CID 67075927
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CID 67075985
CID 67075985

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[4-(1-methylpyrazol-4-yl)phenyl]ethoxy]propanamide;(2R,3R)-2,3-dihydroxybutanedioic acid?
The IUPAC name of N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[4-(1-methylpyrazol-4-yl)phenyl]ethoxy]propanamide;(2R,3R)-2,3-dihydroxybutanedioic acid (CID 53247064) is N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[4-(1-methylpyrazol-4-yl)phenyl]ethoxy]propanamide;(2R,3R)-2,3-dihydroxybutanedioic acid.
What is the SMILES notation for N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[4-(1-methylpyrazol-4-yl)phenyl]ethoxy]propanamide;(2R,3R)-2,3-dihydroxybutanedioic acid?
The canonical SMILES for N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[4-(1-methylpyrazol-4-yl)phenyl]ethoxy]propanamide;(2R,3R)-2,3-dihydroxybutanedioic acid is Cn1cc(-c2ccc(CCOCCC(=O)N(CCNCCc3ccc(O)c4c3OCC(=O)N4)C3CCCCC3)cc2)cn1.O=C(O)[C@H](O)[C@@H](O)C(=O)O.
What is the InChIKey of N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[4-(1-methylpyrazol-4-yl)phenyl]ethoxy]propanamide;(2R,3R)-2,3-dihydroxybutanedioic acid?
The InChIKey is ALIUWYSSRWTHNK-LREBCSMRSA-N. The full InChI is InChI=1S/C33H43N5O5.C4H6O6/c1-37-22-27(21-35-37)25-9-7-24(8-10-25)14-19-42-20-15-31(41)38(28-5-3-2-4-6-28)18-17-34-16-13-26-11-12-29(39)32-33(26)43-23-30(40)36-32;5-1(3(7)8)2(6)4(9)10/h7-12,21-22,28,34,39H,2-6,13-20,23H2,1H3,(H,36,40);1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1.
What are the key properties of N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[4-(1-methylpyrazol-4-yl)phenyl]ethoxy]propanamide;(2R,3R)-2,3-dihydroxybutanedioic acid?
N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[4-(1-methylpyrazol-4-yl)phenyl]ethoxy]propanamide;(2R,3R)-2,3-dihydroxybutanedioic acid has a molecular weight of 739.82 g/mol, XLogP of 1.94, 17 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[4-(1-methylpyrazol-4-yl)phenyl]ethoxy]propanamide;(2R,3R)-2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 53247064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).