N-[(2S,3R)-3-hydroxy-1-(methylamino)-1-oxobutan-2-yl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide

C25H29N3O4 — CID 155518212

IUPACN-[(2S,3R)-3-hydroxy-1-(methylamino)-1-oxobutan-2-yl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide
SMILESCNC(=O)[C@@H](NC(=O)c1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1)[C@@H](C)O
InChIInChI=1S/C25H29N3O4/c1-18(29)23(25(31)26-2)27-24(30)22-11-9-20(10-12-22)4-3-19-5-7-21(8-6-19)17-28-13-15-32-16-14-28/h5-12,18,23,29H,13-17H2,1-2H3,(H,26,31)(H,27,30)/t18-,23+/m1/s1
InChIKeyHHDZHSAKQQVWBJ-JPYJTQIMSA-N
MW435.52 g/mol
LogP1.14
Rot. Bonds6

About N-[(2S,3R)-3-hydroxy-1-(methylamino)-1-oxobutan-2-yl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide

N-[(2S,3R)-3-hydroxy-1-(methylamino)-1-oxobutan-2-yl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide (PubChem CID 155518212) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-1-(methylamino)-1-oxobutan-2-yl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide.

Molecular Properties

Compound NameN-[(2S,3R)-3-hydroxy-1-(methylamino)-1-oxobutan-2-yl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide
PubChem CID155518212
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC NameN-[(2S,3R)-3-hydroxy-1-(methylamino)-1-oxobutan-2-yl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide
SMILESCNC(=O)[C@@H](NC(=O)c1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1)[C@@H](C)O
InChIInChI=1S/C25H29N3O4/c1-18(29)23(25(31)26-2)27-24(30)22-11-9-20(10-12-22)4-3-19-5-7-21(8-6-19)17-28-13-15-32-16-14-28/h5-12,18,23,29H,13-17H2,1-2H3,(H,26,31)(H,27,30)/t18-,23+/m1/s1
InChIKeyHHDZHSAKQQVWBJ-JPYJTQIMSA-N
XLogP1.14
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-hydroxy-1-(methylamino)-1-oxobutan-2-yl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide?
The IUPAC name of N-[(2S,3R)-3-hydroxy-1-(methylamino)-1-oxobutan-2-yl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide (CID 155518212) is N-[(2S,3R)-3-hydroxy-1-(methylamino)-1-oxobutan-2-yl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide.
What is the SMILES notation for N-[(2S,3R)-3-hydroxy-1-(methylamino)-1-oxobutan-2-yl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide?
The canonical SMILES for N-[(2S,3R)-3-hydroxy-1-(methylamino)-1-oxobutan-2-yl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide is CNC(=O)[C@@H](NC(=O)c1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1)[C@@H](C)O.
What is the InChIKey of N-[(2S,3R)-3-hydroxy-1-(methylamino)-1-oxobutan-2-yl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide?
The InChIKey is HHDZHSAKQQVWBJ-JPYJTQIMSA-N. The full InChI is InChI=1S/C25H29N3O4/c1-18(29)23(25(31)26-2)27-24(30)22-11-9-20(10-12-22)4-3-19-5-7-21(8-6-19)17-28-13-15-32-16-14-28/h5-12,18,23,29H,13-17H2,1-2H3,(H,26,31)(H,27,30)/t18-,23+/m1/s1.
What are the key properties of N-[(2S,3R)-3-hydroxy-1-(methylamino)-1-oxobutan-2-yl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide?
N-[(2S,3R)-3-hydroxy-1-(methylamino)-1-oxobutan-2-yl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide has a molecular weight of 435.52 g/mol, XLogP of 1.14, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-3-hydroxy-1-(methylamino)-1-oxobutan-2-yl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide is sourced from PubChem (CID 155518212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).